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VOLUME
II

INTERNATIONAL TABLES
FOR

X-RAY CRYSTALLOGRAPHY

INTERNATIONAL TABLES
FOR
X-RAY CRYSTALLOGRAPHY

A*

INTERNATIONAL TABLES
FOR

X-RAY CRYSTALLOGRAPHY

SYMMETRY GROUPS
VOL. II. MATHEMATICAL TABLES
VOL. III. PHYSICAL AND CHEMICAL TABLES
VOL. IV. REVISED AND SUPPLEMENTARY TABLES
VOL.

I.

Published for

THE INTERNATIONAL UNION OF CRYSTALLOGRAPHY


by

THE KYNOCH PRESS


BIRMINGHAM, ENGLAND
1972

Set

in

'Monotype' Times

Made and
at

New Roman

printed in Great Britain

THE KYNOCH PRESS


Birmingham, England

1st edition

2nd edition, reprinted with


3rd

corrections

edition, reprinted with corrections

1959
1967
1972

\T^\

> YS

1969 International Union of Crystallography.

INTERNATIONAL TABLES

FOR
X-RAY CRYSTALLOGRAPHY

Volume II

MATHEMATICAL TABLES
Edited by

JOHN

S.

KASPER

and

KATHLEEN LONSDALE

(General Editor)

EDITORIAL COMMITTEE

OF THE
INTERNATIONAL UNION OF CRYSTALLOGRAPHY
Martin

J.

Buerger

Caroline H. MacGillavry

Norman
John

S.

F,

U.S.A.
.

M. Henry

The Netherlands
.

Kasper

Kathleen Lonsdale (Chairman)

Gerard D. Rieck

Great Britain
U.S.A,

Great Britain

The Netherlands

The

publication of

Volume

of these Tables was

possible by very generous financial help

from

made

UNESCO

and from the U.S.A. National Research Council. This


aid has indirectly also

the present

made

Volume II. The

possible the publication of

Editorial

Commission wishes

to express its sincere gratitude to both these organizations.

CONTENTS
PAGE
1.

2.

Introduction

(John Kasper)

1.1.

Purpose and Scope of the Tables

1.2.

Arrangement of Tables

1.3.

Acknowledgments,

etc.

Fundamental Mathematics

(A. L. Patterson)

2.0. Introduction
2.1.

Algebra
2.1.1.

6
6

Complex Numbers
Definitions, Algebra, Applications,

Examples

2.1.2. Series
2.1.2.1.

2.1.2.2.

Binomial Theorem
Multinomial Theorem

6
6

..

2.1.2.3. Progressions

Miscellaneous Power Series


2.1.3. Mathematical Constants
2.1.4. Linear and Rational Independence. Definitions
. .
2.1.5. Modular Algebra (Algebra of Congruences)
2.1.6. Simple Continued Fractions
Table 2. 1.6A, Computation Scheme for Expansion ofa x ja 2 as a Simple Continued Fraction
Table 2.1.6B. Expansions in Simple Continued Fractions. Examples
Properties of the Convergents. Examples
Table 2.1.6C. Table of Penultimate and Intermediate Convergents for the Ratios aja (0<a <a <20)
2
1
2
2.1.7. Determinants
2.1.8. Matrices
2.1.2.4.

....

2.1.8.1. Definitions

9
9
10
11
11
11

2.1.8.2.

Basic Operations

2.1 8.3.

Determinants and Rank


Reciprocal Matrices

2.1.8.4.

7
7
7
7
8

..

2.1.8.5. Characteristic Values.

11

12
12

Example

12

Diagonalization of a Quadratic Form. Example


Transformation of Matrices: Elementary Operations Equivalent Matrices and
Canonical Forms
2.1.8.8. Differentiation of Matrices
2.1.8.9. Functions of a Matrix
2.1.8.10. Numerical Calculations with Matrices: Reduction of a Matrix
Table 2. 1.8. 10A. Reduction of a Non-singular Matrix
Table 2.1.8. 10B. Reduction of a Singular Matrix
..
..
2.1.9. Linear Equations
2.1.8.6.

13

2.1.8.7.

2.1.9.1.
2.1.9.2.

Non-homogeneous Systems
Homogeneous Systems

....

14
15
15
15

16
16
16

16
17

Numerical Solution of a System of Linear Equations


Table 2. 1.9 3A. Solution of Linear Simultaneous Equations {Five equations and four unknowns: Solution

17

unique non-zero)
Table 2.L9.3B. Solution of Linear Simultaneous Equations (Variables under-determined)
Table 2.1.9.3C. Solution of Linear Simultaneous Equations (Equations incompatible)
2.1.9.4. Solutions of Homogeneous Systems valid in a Lattice
Table 2. 1.9.4 A. System of Equations valid in a Lattice
Table 2.1. 9 AB. Ditto. Second Example

18

2.1.9.3.

Table 2.1. 9.4C. Ditto. Third Example


2.1.10. Transcendental Equations

18
19

19

20
21
21

22
22

2.1.10.1. Single Variable

vn

CONTENTS
2.1.

PAGE

Algebra (continued)

23
23
24
24

Table 2. 1. 10 .1 A. Example of the Newton-Raphson Method


Table 2. 1.10. IB. Example of the Rule of False Position
Table 2. 1.10.1 C. Examples of the Method of Iteration

Simultaneous Equations in Several Variables


Table 2.1.10.2. Solution of Simultaneous Transcendental Equations ..
2.1.11. Polynomial Equations
2.1.11.1. General Results
2.1.11.2. Location of Roots
2.1.11.3. Special Equations
Table 2.1.11.3. Solution of the Cubic y*+3Hy+G-0
2.1.11.4. Horner's Reduction for a Polynomial Equation
2.1.10.2.

24

Table 2.1.11 AA. Horner's Reduction


Table 2.1J1.4B. Use of Horner's Method in the Solution of a Polynomial Equation
2.1.11.5. Graeffe's Root-squaring Method
2.1.12.

Groups

2.1.12.1.

Group

Postulates

2.1.12.2. Definitions
2.1.12.3. Results and Examples of Group Theory
Table 2.1.123. Construction of Group Multiplication Table for the Point Group 23

Notation

..
Space Groups
Table 2.1.12.4. Analysis of General Positions for Space Groups Isomorphous with the Point Group 222
2.1.12.5. Group Considerations and the Derivation of Vector Distance Sets
Table 2.1.12.5. Analysis of Co-ordinates and Vector Distances for the Space Group P2 X2>

2.1.12.4.

2.2.

Trigonometry and Geometry


2.2.1. Properties of Trigonometric and Hyperbolic Functions
2.2.1.1. Definitions

Functions of Multiple Angles


Addition Formulae and Product Formulae
2.2.1.4. Sums of Trigonometric Functions
2.2.1.5. Miscellaneous Formulae
2.2.1.6. Approximations for Trigonometric Functions
2.2.1.6.1. Least Squares Approximations
Table 2.2. 1.6'A. Ranges of Approximations for Trigonometric Functions
Table 2. 2.1.6B. Series for Linear Interpolation for Cosine
2.2.1.6.2. Approximations for Sketching
2.2.1.2.

2.2.1.3.

2.2.2.

Plane Trigonometry
Notation

2.2.2.1.

2.2 2.2. Basic

Formulae and Properties

Special Properties of the Plane Triangle


2.2.2.4. Regular Convex Polygons, n Sides
2.2.2.3.

Trigonometry
Notation
..

2.2.3. Spherical

2.2.3.1.

2.2.3.2. Basic

..

Formulae

Polar Triangles
Right-angled Spherical Triangles
2.2.3.5. Solid Angle..
2.2.4. Plane Analytic Geometry
Perpendicular
2.2.4.1. Straight Line (Intercept Equation, Slope and Intercept Equation,
Distance
Perpendicular
Equation,
General
Equation, Line through Two Points,
of Given
Triangle
Area
of
a
Lines,
Two
of
Intersection
a
Line,
to
from a Point on
2.2.3.3.
2.2.3.4.

Vertices)

Curves of the Second Degree


Table 2.2.4.2. Reduction of General Quadratic
2.2.4.3. General Properties of Plane Curves
2.2.4.2.

2.2.5. Solid Analytic

Geometry
viu

26
26
26
26
27
28
28
28
29
29
29
29
30
32
33
33

34
35

36
36
36
37

37
37
37
38
38
38
39

39
39
39
39

40
40
40
40
40
40
40
41
41

41
42

42
43
43

CONTENTS
2.2.

Trigonometry and Geometry (continued)

PAGE

2.2.5.1.

The Plane

2.2.5.2.

The Line (Line through Two

(Intercept Equation,

Perpendicular Equation, Plane through Three


Points, the General Equation, Perpendicular Distance from a Point on to a Plane,

Two

Angle between

Planes)

43

One Point in a Given Direction,


the General Equation of a Line, Properties of Two Lines, Volume of a Tetrahedron)'
Points, Line through

of the Second Degree


Table 2.2.5.3. Reduction of General Conicoid
2.2.5 A. General Properties of Surfaces
2.2.5.5. Properties of Regular Solids (in collaboration with P. J. Brown and H. D. Megaw)
Table 2.2.5.5. Dimensions of Regular Solids: (a) Cube, (b) Tetrahedron, (c) Octahedron, (d) Rhombic
Dodecahedron, (e) Regular (pentagonal) Dodecahedron, (f) Isosahedron, (g) Cuboctahedron
2.2.5.3. Surfaces

2.3. Differential

and Integral Calculus

2.3.1. Differential Calculus.

50
51

2.3.2.1. Indefinite Integrals

51

2.3.2.2. Definite Integrals

51

Vector and Tensor Analysis


2.4.1. Definitions

Absolute Vector Analysis


Base Systems and their Reciprocal Systems
2.4.3.1. Summation Convention ..
2.4.3.2. General Base Systems
2.4.3.3. Cartesian Base Systems
2.4.3.4. Cylindrical and Polar Co-ordinates
2.4.3.5. The Physical Dimensions associated with Base Systems
2.4.4. Tensor Analysis
2.4.4. Properties of Base and Reciprocal Systems
2.4.5. Dyadics
2.4.5. Dyadics for the Crystallographic Proper Rotations
2.4.6. Parallelism between Matrix, Tensor and Dyadic Notations for a Second Order Tensor
2.4.6A. Comparison between Tensor, Dyadic and Matrix Notations
2.4.6B. Matrix Transformations for Second Order Tensor
2.4.7. Vector and Tensor Problems in Crystal Analysis
2.4.7.1. Calculations of Bond Lengths and Bond Angles
2.4.7A. Metric Tensors for Crystal Lattices
2 A. 12. Numerical Example of the Calculation of Bond Lengths and Bond Angles
2.4.2.
2.4.3.

Table
Table
Table

Table

Rotations
Table 2A.7B. Cartesian Rotation Matrices for the Crystallographic Axes

52
52
52
53
53
53
53
53
54
54
57
57
58
59
59
59
60
60
60
61

62

2.4.7.3.

2.5.

46

and Notations, Basic Forms, Derivatives of Simple

Functions, Taylor's Series, Differentiation of an Integral


Calculus

Table

46
46

50

Definitions

2.3.2. Integral

2.4.

44
44
44

63

Fourier Theory

65

Orthogonal Functions
2.5.2. The Delta Function
2.5.3. Fourier Transforms
2.5.3.1. Basic Mathematics

65
66
66
66

2.5.1.

2.5.3.2. Evaluation of Fourier Transforms


Table 2.5. 3 A. Properties of Fourier Transforms
Table 2.5 JB. Some Fourier Transforms
2.5.3.3. Fourier Transforms in Two and Three Dimensions
Table 2.5. 3C. Properties of Three-dimensional Transforms ..

Table 2.5.3D.

Some

Three-dimensional Fourier Transforms


2.5.3.4. Evaluation of Three-dimensional Fourier Transforms
2.5.4. Fourier Series
2.5.4.1. Basic Theory
2.5.4.2.

Fourier Transform of a Periodic Function


IX

67
68
69
.

71
71

72
73
73
73
73

..

CONTENTS
2.5.

Fourier Theory (continued)

Table

2. 5.4A.

Properties of Fourier Series


Fourier Series for an Arbitrary Period

2.5.4.3.

Calculation of Fourier Coefficients


2.5.4.5. Numerical Calculations for Fourier Series
Table 2. SAB. Some Fourier Series
2.5.4.4.

Fourier Series in Two Dimensions


Expansion of Two-dimensional Series in Terms of One-dimensional Series
2.5.4.8. Symmetry of the Beevers-Lipson Expansion, with Three Examples
Table 2. 5 AC. Symmetry and Antisymmetry Properties of Beevers-Lipson Summation
2.5.4.9.
Fourier Series in Three Dimensions
2.5.4.10. Properties of Convolutions
Table 2.5 AD. Forms for the Convolution Formulae
2.5.4.6.
2.5.4.7.

Table 2.5.4E. Forms for Auto-convolutions


Table 2.5 AF. Convolutions of "Atomic Functions"
2.6. Statistics (D.

2.6.1.

W.

J.

..

Cruickshank)

Introduction

General Introduction
Fundamental Rules for Combining Probabilities
One-dimensional Probability Distributions

2.6.1.1.
2.6.1.2.
2.6.2.

2.6.2.1.

Discrete and Continuous Distributions

2.6.2.2.

Moments

2.6.2.3.

Measures of Location
Measures of Dispersion
Measures of Skewness

2.6.2.4.
2.6.2.5.

Functions
One-dimensional Distributibns
The Binomial Distribution

2.6.2.6. Characteristic
2.6.3. Particular

2.6.3.1.

2.6.3.2. Poisson's Distribution

The Normal Distribution


The Central Limit Theorem
The x 2 Distribution
The t Distribution, or Student's
The F and z Distributions

2.6.3. 3(a).

2.6.3.3(6).
2.6.3.4.
2.6.3.5.
2.6.3.6.

2.6.4.

Distribution

Multi-dimensional Distributions

2.6.4.1(a).
2.6.4.1(6).
2.6.4.2.

Two-dimensional Probability Distributions


Regression Curves

Multi-dimensional Probability Distributions

Sampling Distributions
2.6.5.1. Large Samples

2.6.5.

2.6.5.2.

2.6.5.3.

Sheppard's Corrections
Small Samples

2.6.6. Statistical Inference

One-dimensional Confidence Intervals


One-parameter Significance Tests
2.6.6.3. Weighted Mean Values and the Detection of Systematic Errors
2.6.6.4. The Method of Least Squares
2.6.6.5. Multi-parameter Confidence Regions and Significance Tests
2
2.6.6.6. x a s a Test of Goodness of Fit
Table 2.6.6A. The Significance Points t9 of the t Distribution
Table 2.6.6 B. The Significance Points x$ 2 of the x 2 Distribution
General References
2.6.6.1.
2.6.6.2.

Special References

3.

Crystal Geometry
3.1.

(J.

D. H.

General Relations, valid for


3.1.1. Definition of Terms

Donnay and
all

Gabrielle

Crystal Systems

Donnay)

..

CONTENTS
3.1.

General Relations, valid for


3.1.2. Direct
3.1.3.
3.1.4.

3.1.5.

all

PAGE

Crystal Systems (continued)

and Reciprocal

Lattices

101

The Row Line


The Net Plane
Fundamental Formula

101

102

between Nets and Rows in One and the Same Space


between Planes in Direct Space and Rows in Reciprocal Space and vice versa
Formulae of Miller

3.1.6. Relations

3.1.7. Relations

3.1.8.

3.1.8.1.

Direct Sine

Formula

3.1.8.2.

Converse Cotangent Formula

3.1.8.3.

Harmonic Case

3.1.9.

103

104
104
104
104
104
104

3.1.9.1. Introduction

Graphical Determination of the Rotations


Determination of the Rotations
3.1.9.4. Choice of Twin Law
3.1.9.5. Twin Obliquity
..
3.1.9.6. Twin Index
Table 3.1.9. Twin Index in Terms of S=\hu+kv+lw\
3.1.9.2.

3.1.9.3. Analytical

105
105

System

106

3.2.1. Cell
3.2.2.

Direct Lattice

106
106

3.2.3.

Reciprocal Lattice

106

Choice of Direct Cell


3.2.5. Interplanar Angle
3.2.6. Quadratic Form Q and Interplanar Distance
3.2.7. Twinning
3.2.7.1. Only One Possible Rotation
3.2.7.2. Perpendicularity Condition
3.2.7.3. Twinning Condition
3.2.4.

3.3.

106

106

106
106
106

106
106

Monoelinic System

As

3.3.1-3.3.7.
3.3.7.1.

107

before.

Two

Possible Rotations

107

Condition
Twinning Condition

3.3.7.2. Perpendicularity
3.3.7.3.

3.4.

103
103
103

Twinning

3.2. Triclinic

102
102
103

107
107

Orthorhombic System

As

3.4.1-3.4.7.
3.4.7.1.

108

before.

Four Possible Rotations

3.4.7.2. Perpendicularity

108
108

3.4.7.3.

108

3.5. Tetragonal

..

Condition
Twinning Condition

System

3.5.1-3.5.7.
3.5.7.1.

As

109

before.

Eight Possible Rotations

109

Condition
3.5.7.3. Twinning Condition
Table 3.5.5. Interplanar Angles in the Tetragonal Zone. ^=(010): (MO), h<k
Table 3.5.6. Tetragonal Quadratic Forms. Given h 2 +k 2 to find h and k
3.6. Hexagonal System (Sensu lato, including trigonal). Hexagonal Axes xyuz and Bravais-Miller
4-index Symbols hkil, with i=-(h+k)
3.5.7.2. Perpendicularity

3.6.1-3.6.5.

As

109
109
109

110
112

before.

Table 3.6.5. Interplanar Angles in the Hexagonal Zone. <f>=(\\.0):(hk.O), h>k


Table 3.6.6. Hexagonal Quadratic Forms. Given h 2 +k 2 +hk, to find h and k
3.6.6. Quadratic Form Q and Interplanar Distance d

Twinning
3.6.7.1. Twelve Possible Rotations

3.6.7.

Condition, with note about


3.6.7.3. Twinning Condition
3.6.7.2. Perpendicularity

XI

Weber

4-index symbol

112
113
115
115

115
115
115

CONTENTS
PAGE
3.7.

Rhombohedral System {Sensu s trie to, trigonal crystals with rhombohedral


Axes and Miller 3-index Symbols

As

3.7.1-3.7.7.
.

3.7.7.1.

lattice).

Rhombohedral

116

before.

Six Possible Rotations

116

Condition
3.7.7.3. Twinning Condition
Table 3.7.6. Rhombohedral Quadratic Forms. Given h 2 +k 2 +l 2 to find hkl and kl+lh+hk

116
116
117

3.7.7.2. Perpendicularity

3.8.

116

Cubic System

119

As before.
Table 3.8.5 A. Number of Distinct
Given Form
3.8.1-3.8.5.

Interplanar Angles between any Given Plane and all the Faces of a

119

Table 3.8.5B. Cubic Interplanar Angles


3.8.6. Quadratic Form Q and Interplanar Distance

120

123

Twinning
3.8.7.1. Twenty-four Possible Rotations

123
123
123
123
124
147
147

3.8.7.

3.8.7.2.

Perpendicularity Condition

3.8.7.3.

Twinning Condition

Table 3. 8.6A. Cubic Quadratic Forms. s=h 2 +k 2 +l 2 i y/s and mantissa of log s; hkl
Table 3.8.6B. Space Groups in Each of the 17 Cubic Aspects
Table 3.8.6C. Reflections permitted by Each of the 17 Cubic Aspects
3.9.

150

Hexagonal-rhombohedral Transformations (A. Pabst)


Transformation of Cell Constants
3.9.2. Transformation of Indices. Example

150
150
152
156

3.91.

Table 3.9.1. Hexagonal and Rhombohedral Constants


Table 3.9.2. Hexagonal-to- Rhombohedral Transformation of Indices
General and Special References

Diffraction Geometry

(H. T. Evans,

4.1. Classification of Diffraction

Table 4.1.1. Classification of the

Jr.,

158

and K. Lonsdale)

159

Methods

Main X-ray

161
Diffraction Techniques

161

Methods
Laue Method

4.2. Fixed-crystal
4.2.1.

4.2.1.1. Plane Film: polar stereographic net, Wulff net, gnomonic net, Greninger chart
Table 4.2. 1.1 A. Table for Conversion of Front-reflection Laue Patterns to Stereographic or Gnomonic

164
164
164
165

Projections

Table 4.2.1 IB. Table for Conversion of Back-reflection Laue Patterns to Stereographic or Gnomonic

166
167
168
174

Projections
4.2.1.2. Cylindrical

Film

..

Table 4.2.1.2. Tables for Conversion of Cylindrical Laue Patterns to Stereographic Projections
4.2.2.
4.3.

Divergent-beam Method

Moving Single-crystal Methods


4.3.1. Symbols in Use

Table 4.3.1. Symbols used to specify Quantities on Diffraction Patterns and in Reciprocal Space
4.3.2. Relationships between Cylindrical Co-ordinates <, , I of Reciprocal-lattice Point
the Position of the Corresponding Diffraction Spot

General Case
..
4.3.2.2. Diffraction observed on Sphere
4.3.2.3. Diffraction observed on Plane Film
4.3.2.4. Cylindrical Stationary Film Crystal on Axis Crystal on Circumference
4.3.2.5. Alternative Expressions for I and |
Table 4.3.2. Co-ordinates for Construction of Bernal Chart
4.3.3. Identity Distances on Stationary Films
4.3.4. Indexing of Zero-layer Line
Table 4.3.4. Data for Bunn Chart for Indexing of Rotation Zero Line
4.3.2.1.

xn

175
175
175

P and
175
175
176
177

177
178
180
179
184
182

CONTENTS
PA GE
Weissenberg Method
4.4.1. Experimental Details
4.4.2. Interpretation of Weissenberg Patterns
Table 4.4 .1 A. Equi-inclination Weissenberg Method Setting Constants
Table 4.4.1B. Normal-beam and Flat-cone Weissenberg Methods Setting Constants
Table 4 .4.2A. Data for Nomogram for Conversion of Equi-inclination Weissenberg Film Co-ordinates to
4.4.

Reciprocal-lattice Cylindrical Co-ordinates


Table 4.4.2 B. Data for Row-line Indexing Chart for Weissenberg Equi-inclination Photographs
.

190

..

4.5. Buerger Precession Method


Table 4.5.1. Layer-screen Settings for Zero-level Photographs with the Buerger Precession Camera
*
Table 4.5.2. Data for setting the Buerger Precession Camera for Upper Levels
. .
Table 4.5.3. Reciprocal-lattice Layer Heights from Cone-axis Photographs with the Buerger Precession

Camera

192
[94
[94
[95

197

Table 4.5.4. Data for Construction of Buerger Precession Setting Nomogram


Table 4.5.5. Angular Setting Error in Terms of Displacement of Zero-level Lattice Plane on the Buerger
Precession Photograph
Table 4.5.6. De Jong and Bouman Method Setting Constants

201

Random-orientation Methods
Indexing Powder Patterns, given Lattice Constants
4.6.2. Determining Unknown Lattice Constants
Table 4.6. Quick-reference Table of d (Spacings) vs. Bragg Angle for Various Mean Wavelengths
Table 4. 6.2 A. Data for Construction of Bunn Chart for indexing Tetragonal Powder Patterns
Table 4.6.2B. Similar Data for Hexagonal Powder Patterns

202
202
203
204
207
212

4.6.

4.6.1.

4.7. Precision

A.

J.

Photographic Methods
Debye-Scherrer Method
Table 4.7.2.1. Systematic Errors in the Debye-Scherrer Method
A. 1.2.2. Symmetrical Back-reflection Focusing Method
Table 4.7.2.2. Systematic Errors in the Symmetrical Back-reflection Focusing Method
Table 4.7.2.3. Corrections to Measurements with Flat-plate Back-reflection Camera
4.7.2.

4.7.2.1.

Method

4.7.2.3. Flat-plate Back-reflection


4.7.3. Counter-diffractometer

Table

4.7.3.

Method

Sources of Major Errors

in

Counter Diffractometry

4.1 A, General Problems: extrapolation; thermal expansion; refraction; X-ray wavelengths

r
lt a ? 4 a
Table
4. 7.4A.

i
2

/cos 2 8

-\

vs.

0(1O to 89 by 0-1)

<j>

218
219
219
220
220
221
225

(H. Lipson)

235

Formulae for Scattering by an Electron


Formula for the Atomic Scattering Factor

237
237
237
237

5.1. Basic Definitions

and Formulae
of Symbols

5.1.1. Definitions

Table 5.1.2. Polarization Factor,

p= -?-

as a Function

ofim

238

of Radiation Diffracted by a Crystal


Structure Factor

5.2. Intensity
5.2.1.

218.

230
232
233

Physics of Diffraction Methods

5.1.3.

216
216
216
217

228

vs. 0(O to 90 by 0-01)


Table 4J.4C.
tan
vs. ^(0 to 45 by 0-1)
General and Special References

5.1.2.

200

cos 2
+

\sin0
8
Table 4.7 AB. sin 2 and cos 2
<f>

198

Measurement of Lattice Parameters of PoIycrystalUne Specimens (W. Parrish and

C. Wilson)
4.7.1. Introduction

5.

85
85
85
87
89

Temperature Factor
Table 5.2.2A. exp (-B sin 2 0/A 2 ):

241
241
241

5.2.2.

(sin 8)jX 0-01 to 1-50

xiu

by 0-01,

B 0-1

to 10-0

by

0-1

242

CONTENTS
5.2. Intensity of

PAGE

Radiation Diffracted by a Crystal {continued)

Table 5.2.2 B. Values offtx)--

.ILL

d as a Function of x

264

from a crystal element, (b) from an extended crystal face


Correction of Intensities for Angle Factors
5.2.4.1. Single Crystal: Beam Normal to Rotation Axis

265
265
265
266
266
266
266
266
267
267
267

5.2.3. Integrated Reflection (a)


5.2.4.

5.2.4.2.

Single Crystal: Equi-inclination Weissenberg Photogreaph

5.2.4.3.

Debye-Scherrer Lines on Cylindrical Film

5.2.5.

Lorentz-polarization Factors

5.2.5.1.

Normal-beam Method, /^0

5.2.5.2.

Equi-inclination Method, fi-^-v

5.2.5.3.

The Precession Method (C. E. Nordman)


Other Methods of Recording
General Remarks on the Use of Charts and Tables

5.2.5.4.
5.2.5.5.

2Lp=

Table 5.2.5 A. Lorentz-polarization Factor,

as a Function ofs'm 8

4Lp

Table 5.2.5 C. Correcting Factor

sin 8

sin

4Lp

28

cos 2 20

268

sin

Table 5.2.5B. Correcting Factor

4-

0cos 8

as a Function of sin 8

270

cos 2 28

as a Function of sin 8
cos 8 sin 0cos_1
Curves for Rotation and Oscillation Photographs
Table 5.2.5 D. Data for the Construction of Constant ( Lp)
-1
Table 5.2.5 E. Values of i, for a Range of Values ofi, at which (Lp) assumes the Values 0,
., 2-0
1 , 0-2,
1
Table 5.2.5F. Data for the Construction of Constant (Lp)* Curves for Equi-inclination Weissenberg
.

Photographs
-1
Table 5.2.5G. Values of'', for a Range of Values of, at which (Lp)
assumes the Values 0, 0T 0-2, . ., 2-0
a
Table 5.2.5 H. Lorentz-polarization Corrections for the Precession Method, p,=30 (C. E. Nordman)
1
Table 5.2.51. (Lp)- /- Zero-level Precession Photographs, for Odd Values of p, 11 to 29 (/. Kraut)
,

5.3

Absorption Corrections, (a) Small Crystal bathed in Narrow Beam, (b) Large Crystal or Crystalline Powder Block intercepting the Entire Narrow Beam
5.3.1. Reflection of Narrow Beam from Planes Parallel to Extended Face of Crystal: (a) Crystal
of Sufficient Thickness to give Negligible Transmission, (b) Transmission not Negligible,
Crystal Thickness t
to Extended Face of Crystal Block of
5.3.2. Reflection from Crystal Planes inclined at Angle
Negligible Transmission
5.3.3. Transmission when the Reflecting Planes are Perpendicular to-the Surfaces of the Block,
of Thickness t
5.3.4. Transmission when the Reflecting Planes are inclined at an Angle (rt/2) <ft to the Surfaces
of the Block of Thickness /
5.3.5. Cylindrical Crystal of Radius R, bathed in a Uniform Beam of X-rays Normal to its
Axis (W. L. Bond)
5.3.5.1. Method based on Automatic Computation
5.3.5.2. Modification for Large Values of ^R (>8)
5.3.5 A. Calculation of Transmission Factor A for Cylinder, Radius R (W. L. Bond)
5.3.5B. Absorption Correction Factors A* for Successive Values of 8 [W. L. Bond)
5.3.5C. Alternative Method of Calculating Transmission Factor A {W. L. Bond)
5.3.5.3. Upper Levels of Equi-inclination Weissenberg Photographs
5.3.5.4. Optimum Size of a Cylinder
5.3.6. Sphere of Radius R, bathed in a Uniform Incident X-ray Beam (W. L. Bond)
5. 3.6 A. Transmission Factor A for Sphere, Radius R (IV. L. Bond)
5.3.6.1. Optimum Size of Spheres
5.3.7. Crystal of any Shape, bathed in Uniform Beam of X-rays (A. Hargreaves)
5.3.8. Absorption Corrections in X-ray Examinations of Preferred Orientation in Flat Sheet
Specimens (B. F. Decker)
5.3.6B. Absorption Correction Factors A* for Successive Values of 8. Sphere of Radius R (W. L
.

272
274
275
276
277
278
286

291

291

<f>

Table
Table
Table

Table

Table

Bond)

xiv

291

291
291

291
291

292
292
295
299
299
299
299
300
300
300
301

302

CONTENTS
5.3.

PAGE

Absorption Corrections {continued)

306
306
307

Transmission Case: Flat Sheet Specimen


Reflection Case: Flat Sheet Specimen
Intensity Correction Factors for X-ray Spectrometer

5.3.8.1.
5.3.8.2.

Table 5.3.8.
5.4.

313
313
313
313
313

Mosaic Theory
5.4.1.

Distinction between Perfect

and

Ideally Imperfect Crystals

5.4.2. Primary Extinction


Table 5.4.2. Primary Extinction Correction Factor
5.4.3. Secondary Extinction
5.5.

Summary

of Formulae for Integrated Intensities:

Element, (b) Crystal Face, (c) Crystal Section of Thickness /. (d) Powder Halo.
Lines on Cylindrical Film. (f) Reflection from a Thick Block of Powdered
Debye-Scherrer
(e)
Crystal of Negligible Transmission, (g) Transmission through Block* of Powdered Crystal of
Thickness /. (h) Rotation Photograph of Small Crystal, Volume V
(a) Crystal

315

References

6.

Fourier Synthesis and Structure Factors

(D.

W.

J.

Cruickshank)

6.1. Formulae for Three-dimensional Electron Density and Patterson Functions


G. S. Parry)
6.1.1. Electron Density

317
(

n collaboration with

318
318
318

6.1.2.
6.2.

The Patterson Function

Formulae for Fourier Series, Sections, Lines, Projections and Derivatives


G. S. Parry)

(iin

collaboration with

Density Sections
6.2.1.1. For a Plane parallel to (001)
6.2.1.2. For a Plane parallel to Uhk^)
6.2.2. Electron Density Lines
6.2.2.1. Line parallel to [001]
6.2.2.2. Line parallel to [uvw]
6.2.3. Electron Density Projections
6.2.3.1. Whole Unit Cell projected along [001] on to any Plane not containing [001]
6.2.3.2. Projection along [uvw] of Whole Unit Cell having [uvw] as One Axis
6.2.3.3. Bounded Projection along [001]
6.2.3.4. Projection of a Number of Parallel Sections
6.2.3.5. Projection of Unit Cell in Planes on to a Line not parallel to the Planes
6.2.1. Electron

6.2.4.

314

Differential Syntheses

6.3. Fourier

322
322
322

Transforms

6.3.1.

Radial Electron Densities

6.3.2.

Diffraction Effects

319
319
319
319
319
319
319
319
319
319
320
320
320
320

Table 6.3.2. Values o/2r(sm 8 ma x )j\for the First Four Zeros of the Diffraction Density Functions in
2 and 1 Dimensions corresponding to an Atom having Unit Scattering Factor
.

Various Space Transforms


6.3.3.1
Scattering Factor for a Distribution with Spherical Symmetry
6.3.3.2. Scattering Factor for a Plane Distribution of Circular Symmetry
6.3.3.3. Scattering Factor for a Line Distribution
6.3.3.4. Scattering Function for a Distribution of Cylindrical Symmetry
6.3.3.5. Scattering Function for a Spherical Atom freely rotating Spherically
6.3.3.6. Scattering Function for a Spherical Atom rotating about an Axis
6.3.3.7. Scattering from a Hindered Rotator
6.3.3.8. Scattering Function for an Exponentially Decreasing Density Distribution
6.3.3.9. Scattering Function for a Gaussian Density Distribution
6.3.3.10. Transform of an Infinite Helix
6.3.4. Molecular Transforms
6.3.5. Transforms of Crystal Shapes
Table 6.3.5. Shape Transforms
6.3.3.

xv

322
323
323
323
323
323

323
324
324
324
324
324
324
325
325

CONTENTS
PAGE
6.4.

Refinement of Structure Parameters


6.4.1. Application of the Method of Least Squares
6.4.1.1. Normal Equations..
6.4.1.2. Values of d\F,.(hkl)\l8Uj: Atomic Co-ordinates, Isotropic Thermal Parameters
Anisotropic Thermal Parameters, Scale Factor
6.4.1.3. Choice of Weights.
6.4.1.4. Approximate Equations
6.4.2. Refinement using Observed and Calculated Fourier Syntheses in Conjunction, or by
Difference Syntheses
6.4.2.2.

Introduction
General Co-ordinate Refinement Equations

6.4.2.3.

Approximate Co-ordinate Refinement Equations, Centrosymmetric Space Groups

6.4.2.1.

Booth's Back-shift Method for Finite Series Correction


Approximate Co-ordinate Equations and the "n-Shift Rule," Non-centrosymmetric
Space Groups
6.4.3. Standard Deviations of Structure Parameters
6.4.3.1. Least Squares
6.4.3.2. Fourier Methods
6.4.3.3. Bond Length and Bond Angle Standard Deviations
6.4.4. The Discrepancy Index (or Residual)
6.4.2.4.

6.4.2.5.

6.5.

Practical Evaluation of Fourier Series and Structure Factors (in collaboration with G.

The

....

and P. J. Wheatley)
6.5.1. The Fourier Strip Methods
6.5.1.1. The Beevers-Lipson Strip Method
6.5.1.2. The Patterson-Tunell Strip and Stencil Method
6.5.1.3. Robertson's Modified Strip and Stencil Method
6.5.2. The Bragg- Lipson Charts
6.5.3. Mechanical and Electromechanical Methods
Jeffrey

6.5.3.1.

Fourier Synthesizers

6.5.3.2. Structure

Factor Calculators

Methods
6.5.4.1. The Huggins Masks
6.5.4.2. The v. Eller "Photosommateur"
6.5.4.3. The X-ray Microscope
6.5.4.4. The Analogue Diffraction Spectrometer
6.5.5. Large-scale Computing Equipment
6.5.5.1. Computing Methods
6.5.5.2. Lists of Programs
6.5.4. Optical

6.5.5.3.

Test Calculations

References

7.

Special Topics
7.1.

Close Packing (A. L. Patterson and


Introduction
7.1.2. Close Packing in the Plane

J. S.

Kasper)

7.1.1.

Table 7.1.2.
7.1.3.

Table 7.1.3.

Some Close-packed Plane Arrangements of Circles


Close Packing

in

Space

Some Close-packed Space Arrangements of Spheres


Packing of Spheres
Symmetrical Closest-packed Stacking of Closest-packed Planes

7.1.4. Closest
7.1.5.

Table 7. 1.5 A. Interlayer Translations and Locations of Voids


Table 7.1.5B. Symmetry of Stacked Closest-packed Layers, with Examples
7.1.6. Structures related to Closest Packing
7.1.7. Radial Distribution of Atoms
.

xvi

326
326
326

CONTENTS
7.1.

PAGE

Close Packing (continued)

Table 7.1.7A. Radial Distribution of Atoms


Table 7. MB. Simple Cubic

in the

Three Cubic Lattices

349
350
351

Table 7.1.7C. Body-centred Cubic

Table

7.MD.

Table

7.

ME.

352
353

Face-centred Cubic

Hexagonal Closest Packing

354

References

Symmetry Elements (V. Luzzati)


7.2.1. Determination of the Absolute Scale and of the Thermal Vibration Factor
Table 7.2.1 A. Intensity-distribution Effects of Symmetry Elements not causing Systematic Absences
Table 7.2.1 B. Intensity-distribution Effects of Symmetry Elements causing Systematic Absences.
7.2.2, Detection of a Centre of Symmetry: Variance Test; Zero Moment Test
Table 7.2.2. Theoretical Values of the Function N(z)/V Centrosymmetric and Non-centrosymmefric Case,
7.2.

The Use of

Statistical

Methods

for the Detection of

357

References
7.3. Inequality Relations

between Structure Factors

(J.

Bouman).

358
358
358
358
359
359

Centre of Symmetry ..
Table 7.3.1. Fundamental Set
Table 7.3.2. Derived Inequalities Centre of Symmetry

Table 7.3.3. Non-centrosymmetric Structures: Fundamental Set and Derived Inequalities.

Numerical and Graphical Examples


Values ofS H H and S H _ n

Table 7.3.4.

'

>

360

References

Miscellaneous Exponential and Trigonometric Tables


Table
8.2.

8.

L The

Table 8.2.
Table 8.3.

361

Exponential Function e~ x

362

sin

Four-place Table of

Sherman, assisted by L. Brock way)

(J.

366

sin

Four-place Table of

366

Short Table of sin 2ttx cos 2nx


;

379

380

Table 8.4. Table of Products \r-\ 2*rx r-f-J 2iry


(

(sinj

sin/

Table 8.5. Table of sin 2-nhx; cos 2nhx

382

8.6. Conversion of Degrees to Radians, etc.


Table 8.6. Conversion of Degrees, Minutes and Seconds to Radians, and of Minutes and Seconds to
.

Decimals of a Degree; and

9.1.

Greek Alphabet

9.2.

Russian Alphabet

430
430

vice versa

Dictionary of Crystallographic Terms for Volume

9.3.

355
355
355
356
356
357

433

II

435
.

435

Dictionary of Crystallographic Terms in English, French, German, Russian and Spanish


of Terms in English which are similar (or easily recognizable) in all the Five Languages
9.3.2. List of Terms which are similar (or easily recognizable) in English, French, German and

436
436

Spanish (English and Russian equivalents only are given)


of other English Terms used in Volume II, with Equivalents in French, German,
Russian and Spanish

9.3.1. List

438

439

9.3.3. List

xvn

LIST OF FIGURES
Fig. 2.2.1.1.

Right-angled triangle: notation

Fig. 2.2.2.1.

Plane triangle

Fig. 2.2.3.4(1). Spherical triangle.

Ca

Fig. 2.2.3.4(2). Spherical triangle,

c a right angle

Fig. 2.5.4. Correlation

right angle (Napier's Rules)

(Napiefs Rules)

between functions related by crystallographic symmetry operations

Continuous distribution exhibiting positive skewness

Fig. 2.6.2.5.
Fig. 3.1.3.

Row

Fig. 3.1.4.

Net

[urn] normal to reciprocal net [uvw)*

{hkl)

and reciprocal row

[hkl]*

normal to

it

and angles of rhombohedral and hexagonal cells


principles
of
the spherical, stereographic, gnomonic and Laue projections
Geometrical

Fig. 3.9.1. Correlation of axial elements


Fig. 4.2.1.1(1).
Fig. 4.2.1.1(2).

Fig. 4.2.1.2(1).

incident

Greninger chart
Geometrical principles of Laue photography on to a cylindrical film with axis normal to the

beam

Fig. 4.2.1.2(2). Stereographic projection of reflecting planes giving


Fig. 4.2.1.2(3).

Laue spot

at angle &,

4>

Chart for Laue photograph on cylindrical film

Geometrical principles of reflection in the reciprocal lattice for the general case of a crystal rotating
about an axis not necessarily normal to the incident beam
Fig. 4.3.2.3(1). Geometrical principles of photography on to plane film normal to trace of incident beam on
Fig. 4.3.2.1.

equatorial plane

makes an angle

a in the equatorial plane with the trace of the incident

Fig. 4.3.2.3(2).

Case where

Fig. 4.3.2.4(1).

Geometrical principles of photography on to a cylindrical film

Fig. 4.3.2.4(2). Crystal

film

beam

on circumference of cylinder (Seemann-Bohlin method)

Fig. 4.3.2.4(3). Bernal chart for cylindrical camera


Fig. 4.3.4.

Bunn chart

Fig, 4.4.2(1).

for indexing an orthogonal net

Nomogram

from the zero row of a rotation photograph

for transforming Weissenberg film co-ordinates to cylindrical reciprocal-lattice co-

ordinates
Fig. 4.4.2(2). Equi-inclination

Fig. 4.5.4.

a given

Fig.

Fig.
Fig.

lattice

lattice

rows

of setting constants of the Buerger precession camera for photographing

plane

zero-level lattice plane on Buerger precession orientation photograph


indexing tetragonal powder photographs
Bunn
chart
for
4.6.2(1). Layout of
4.6.2(2). Layout of Bunn chart for indexing hexagonal powder photographs
4.7.1. Percentage precision of d as a function of reflection angles for various errors A2Q
4.7.3(1). Flat specimen aberration shown by change of intensity distribution

Fig. 4.5.5.

Fig.

Weissenberg transform of parallel

Nomogram for determination


Appearance of disoriented

Fig. 4.7.3(2). Shift of centre of gravity

due to flat-specimen aberration

Fig. 4.7.3(3). Shift of centre of gravity

due to specimen-transparency aberration

Fig. 4.7.3(4).
Fig. 5.3.7.

Change

in line profile caused by increasing divergence of

Absorption

in crystal of

beam

in

plane of parallel

any shape

Fig. 5.3.8(1). Flat sheet specimen: transmission case


Fig. 5.3.8(2). Special case for counter technique: transmission case
Fig. 5.3.8(3). Special case for counter technique: reflection case
Fig. 6.3.2.

Curves of density functions

Fig. 7.2.2.

Comparison of centrosymmetric and non-centrosymmetric


Graph to determine signs of U n+U and U\i- n

Fig. 7.3.1.

'

'

xvm

intensity distributions

slits

PREFACE TO THE

1972

EDITION

In this edition the Corrigenda on pages xix and xx of the 1967 Edition have all been
incorporated in the text. In addition, a few other corrections and changes have been
made in the present text and some (un-numbered) new references have been added. It
is intended to publish in Acta Crystallographica a consolidated list of all changes made
in the various editions of the several volumes of the Tables.
Section 6.5.5 on Large-scale Computing Equipment has been entirely replaced by a
summary account with new numbered references and mention has been made of the
new Volume IV which contains some sections relevant to computing problems.

xix

1.

INTRODUCTION
JOHN KASPER

1.1.

Purpose and Scope of the Tables

The present Volume contains information primarily


of a mathematical nature and is characterized by the
absence of physical data, which are compiled in
Volume HI. It comprises tables of functions, formulae
and geometrical diagrams that for the most part are
strictly mathematical, even though they may pertain
to the application of a physical effect (for example, a
table of exp [-5 (sin 0/A) 2 ] is given for applying the
effect of temperature motion on diffracted intensities).

There are included, as well, general relationships


between physical quantities, but essentially none of the
material is of a kind to require revision on the basis of
improved physical measurements.
It is intended that this Volume should be useful in

many

(Section 2) precede all other material. Crystal geometry (Section 3) contains subject matter conventionally associated with the
ratic

title. It includes the quadforms which are required for deducing interplanar

and for indexing powder patterns. The


has been subdivided according to crystal
system, since generally one will wish to consult it in
regard to one particular crystal or substance. Sections
4 and 5 have to do with diffraction methods and effects
Section 4 is principally concerned with the recording
of data Section 5 with the various factors modifying
the intensity of a diffracted beam. The special role of
Fourier methods in crystal-structure problems makes
desirable a separate Section 6 devoted to them. Three
spacings
section

special topics are classified separately in Section 7.

stages of a crystal-structure determination: in

Finally, the extensiveness of the tables of sin 2-rrhx

the recording of X-ray diffraction effects in the indexing of the recorded diffraction data in the correction

and cos lirhx has made it seem worth while to include


them along with other trigonometric and exponential

of intensities for geometrical and physical factors in


the production of vector and electron-density maps;
and in the calculation of structure factors. Appropriate
material is provided also for various other aspects of

tables separately as Section 8, in the convenient loca-

crystallographic research
diffraction effects.

and the

utilization of

X-ray

A special feature is the inclusion of

a comprehensive compilation of basic mathematics.


This should serve a dual purpose: a utilitarian one is
that of providing those simple items of mathematics
which may occur in standard handbooks and texts
but to which the crystallographer needs to make
frequent reference; a second aim is to make available
in a uniform treatment those mathematical topics
that are basic to theoretical structure work but which
occur in a scattered way, often with different notations,
in a very extensive literature.

1.2.

Arrangement of Tables

The decision on the division of the contents into the


various sections and on the placement of the tabular

made on the basis of affording


convenience in the use of the Volume. In
practice, at a given stage of a structure investigation
one usually needs to consult only the material of one
of the sections. The section headings themselves
suggest the nature of their contents and the aspect of
structure work to which they are applicable.
It seemed natural to have the basic mathematics
material has been

maximum

tion of the final pages of the book.

The accuracy and

reliability

of the various tables

is

discussed in the appropriate sections.

Some charts are given for illustrative purposes.


In keeping with the general policy of the Editorial
Commission, no attempt has been made to make them
suitable for direct use. Tables are given for the construction of charts. Many such charts may now be
purchased, and information about those currently
available can be obtained through

Committees or Associations.

some National

separate card gives a

Table of Proportional Parts.


1.3.

Acknowledgments,

etc.

The General Editor acknowledges indebtedness to


the various authors who have contributed to this
Volume, and to proof-readers. Many others have
helped in ways too varied to enumerate; some, but
not all, have received mention at various stages in the
Volume. The staff of The Kynoch Press have taken
the greatest possible trouble to see that this volume is
as well produced as was Volume I and are in no way
responsible for the time that has elapsed between the
publication of the two volumes.
In general, notification of numerical or other errors
should be made to the General Editor, although in
case of doubt direct contact with the author concerned
may be more helpful.

Section 2

FUNDAMENTAL MATHEMATICS
A. L. Patterson

page
2.0.

Introduction

2.1.

Algebra

2.2.

Trigonometry and Geometry

36

2.3.

Differential and Integral Calculus

50

2.4.

Vector and Tensor Analysis

52

2.5.

Fourier Theory

65

2.6.

Statistics (D. W.

J.

Cruickshank)

84

2.0. Introduction

The purpose of the present chapter is to provide


a summary of the mathematical techniques which
have been applied to problems of physics and of
crystallography of interest in X-ray crystal structure
analysis.

Some of the formulae included are elementary and


are included because the human memory is very
treacherous as to signs and factors in the results of
elementary algebra and trigonometry. In the more
sophisticated sections no attempt is made to give
proofs, but the results are presented in a more or less
logical sequence to give them some continuity. The
amount of detail provided is intended to be sufficient

main features of a discipline to those who


have at some time been exposed to it. While this
chapter is not intended to replace a series of mathematical textbooks, it may be of service in indicating to
to recall the

the investigator that a particular discipline unfamiliar


to him may have application to the problems on which

he

engaged.
bibliography will be found at the end of the
section. An attempt has been made to include references
in the bibliography to texts in languages other than
that of the writer, but this has been difficult. It is hoped
is

that those

which have been included have

sufficient

international importance to be available in

many

References to the bibliography are given in


the text in square brackets, e.g. [14].
Examples are given in many places to indicate the
application of a given discipline to crystal-analytical
problems. Clearly such indication can only be very
incomplete. It is supplemented wherever possible by
references to examples of applications from the literature. In these cases no attempt has been made towards
completeness, and apology is made in advance to those
authors who feel that their paper would have made the
ideal example for the application of a particular
libraries.

technique.

Detailed acknowledgment of sources for such a


compilation is almost impossible. Many tabulations
are classical and have been handed down through
generations of texts. Each compiler attempts to take

work and to add improvements of his own, it is hoped without the introduction
of errors. Almost all the references given have contributed to the present text, some a great deal and
others only a little, and this help is very gratefully
acknowledged.
the best of his predecessor's

Algebra

2.1.

Complex Numbers

2.1.1.

waves depend on the fact that complicated trigonometric results have a very simple form in complex

Definitions

The quantity z=x+iy

is

a complex number

positive root of the equation


real

numbers

is

the

= 1 and x and y

are

if

called respectively the real part

imaginary part of

z.

and the

The complex number z=xiy

called the conjugate of

notation.

Example

z.

e i(A+B) e iA e iB

corresponds to

Any complex number can be expressed in any of the

cos(A+B)+ism(A+B)=(cosA+ismA)(cosB+is'mB)

forms

=cos A cos B sin A


z=x+/>'=|z|(cos</>+/sin() = |z|e'*

taken as positive. The angle


is called the phase of z
and is the solution of the pair of equations
<f>

any angle

cos

(f>=x/\z\

<j>

satisfies

sin <f>=y/\z\

(2)

(<f>+2k7r)

which

lies in

B+ /(sin A cos J?+cos A sin B)

,iZA

iA\Z
(e
( iA
Y

Example 2
corresponds to
cos 3A + i sin 3
3
==cos 3 A 3 cos A sin 2 A+i(3 cos 2 A sin ,4-sin A)
3
3
=4 cos A 3 cos A+i(3 sin A 4 sin A)

these equations, the angle

them. The value


the range 0<(<j>+2kir)<2ir is

<f>+2kTr (k integral) will also satisfy

of

sin

.(1)

Here \z\=(x 2 +y 2 ) i =(zz) i is called the absolute value


(or magnitude) of the complex number z and is always

If

is

called the principal value of

<f>

and

usually taken as

is

the solution of

(2). It is usual to calculate


solution of the single equation

<f>

as the

2.1.2. Series

2.1.2.1.

The

Binomial Theorem

series

tan <f>=y/x

V+

(l+x)"=l+nx+

(3)

n\

xr +

r\(n-r)\
-(I)

must be noted

It

in the range

of

two roots,
and only one of these

that (3) has

to 2tt

(f>

and $+*,

is

a solution

(2).

The

represents one of the values of (l+x)" whenever

result (1)

and

(13), (14)

depends on the

series

expansions 2.1.2

(a)

When

a positive integer, the series terminates


single value of (l+x) n for all x.

is

and represents the

(15).
(b)

Algebra

The algebra of complex numbers is


same as that of real numbers, with

the additional

is

(c)

If n is

any number and x

is

complex 0< \x\ <

the

converges to that value of (l+x) n which


tends to l when x tends to zero.
series (l)

Special Cases

the imaginary part of the other side.

power of a complex number

If n is any rational number and l < x < l the sum


of the series (l) is the real positive value of

(l+x)\

essentially the

result that in any equation the real part of one side


must equal the real part of the other side, and independently the imaginary part of one side must equal

it is

convergent.

defined by the

(\+x)- 1 =l-x+x 2 -x 3 +.

(2)

.|x|<l

equation
z p z= z \p e i(4>+2kn)p
\

....(4)

(\+x)* = l + lx-]f\x*+
2.4

where k
index
is

if

any integer. This is single-valued if the


an integer (positive, negative or zero). If/?

1.1.3.5

x*+

|x|

number of values for z p

irrational there will be infinitely

many

...(3)

/i

1-3

2.4"

such

1-3.5

1.3.5.7

.|x|<l

2.4.6.8

2.4.6

(4)

values.

For further discussion see textbooks on the calculus,


or on the theory of functions of a complex variable,
or any "Cours d'Analyse." See also [1], [2], [8], [12]

and

[13].

For additional

2.1.2.2.

If

is

applications of complex notation in diffraction

theory and in any discipline which involves sinusoidal

special cases see [6],

[7], [9]

and

[14].

Multinomial Theorem
a positive integer

Applications

The

<1

2.4.6.8

2.4.6

is

is

rational there will be a finite


is

1.1.3

(a 1+ a 2+ a 3+

+a.)"=2(

Vl

"
.

a/*

(5)

2.1.

where the summation

to be taken over all positive

is

integral or zero values of rx , r2 ,


relation r1 +r2 +r3 +

and where

rs

.,

which

2.1.3.

Mathematical Constants

satisfy the

it= 3-14159 26536

+rs =n

)=

ALGEBRA

\rx r % ...r,J

tt

9-86960 44011

l/*r= 0-31830

'

is

rx \r 2 \...rs

a multinomial

98862

y/TT= 1-77245 38509


e= 2-71828 18285

coefficient.

l/e= 0-36787 94412

loge= 0-43429 44819


In 10= 2-30258 50930
Progressions

2.1.2.3.

V2=
V3=
V5=
y7=

Arithmetic Progression

a+(a+d)+(a+2d)+

+ [a+(n-l)d]=$n[2a+(n-

\)d]
(6)
1

Ceometric Progression

a+ar+ar 2 +

+ar"- 1 =a(l-r n )/(l~r)

(7)

Powers of Natural Numbers

1+2+3+
l

+2 +3 +

+2 +3 +

+2 4 +3 4 +

+ =n(w+l)(2+l)

means logarithm

+2 6 +3 5 +

...+77
.

= | 2 (w+l) 2

.(10)

+ 4 =/o("+l)(2+l)(3 2 +3 -1)

and Rational Independence

2.1 A. Linear

Definitions

A set of quantities ./^/a,


if

+n 5 =is n 2 (n+l) 2 (2n 2 +2n-\)

r
^J~ cannot be summed in closed form. For

discussion of these series see [14] and [16].

cos

*=l-* 2 /2!+* 4/4!-* 6 /6!+

|*|<oo

.(14)

sin*=*-* /3!+* /5!-* /7!+


3

|*|

< 00
.(15)

tan*=*+x 3/3+2* 5/15+17* 7 /315+

|*|

<7T/2
.(16)

cosh*=l+* 2 /2!+* 4/4!+* 6 /6!+

|*|<oo
.(17)

sinh

*=*+* 3/3!+* 5/5!+*

/7!+

many

|*| < 00

.,/ is said to

be linearly

relation of the type

+0n/n = O

(1)

in

two-space, there exist


two such
are vectors in w-space,

linearly independent sets of

If the quantities

many

independent sets
of n such quantities. If the quantities ft are functions
of one or more independent variables, there may exist
sets of infinitely many linearly independent functions.
set of quantities flt f2
-,fn are said to be
rationally independent if there exists no relation of the
type (1) in which the a t are integers, positive, negative
or zero, but not all zero.
There exist infinitely many sets of rationally independent real numbers, and, a fortiori, the same is true
for complex numbers, n-vectors, functions, etc.
Any set of quantities which is linearly independent
is of necessity rationally independent.
there exist infinitely

(13)

numbers or vectors

quantities.

|*|<oo

..

which the a, are any constant quantities, real,


imaginary or zero, but not all zero.
If the quantities ft are real numbers, there exist no
linearly independent sets. If the quantities f{ are cominfinitely

Miscellaneous Power Series

no

in

plex

<?*=l+*+* 2 /2!+* 3/3!+

there exists

l/l+ 2/2 +

....(12)

2.1. 2 A.

e.

(9)

The series

to the base

independent
5

13111

76602
V10=
radian =57-29577 95131=57 17' 45"
1= 0-01745 32925 radian
l'= 0-00029 08882 radian
1"= 0-00000 48481 radian

In

..(8)

.(11)
l

08076
79775

1-73205
2-23606
2-64575
3-16227

Note, log means logarithm to the base 10

+n=|n(+l)

...

1-41421 35624

linearly

.(18)

In

(1+x)=jc-^

+^jc

-Jx +

|*|

<1

2.1.5.

.(19)

In

(j~\ =2[*+i* 3 +^+** 7 +

.]

|*|

Modular Algebra (Algebra of Congruences)

When two

quantities a

and b

a-b=p 1 m 1 +p 2 m 2 +

<1
.(20)

where p lf p 2
or zero, and
,

Excellent compilations of useful series


ries are contained in [3], [6], [8], [9], [14], etc.

.,

pn

m m

satisfy the relation


.

+pn mn

(1)

are any integers, positive, negative

., m n is any set of rationally


independent quantities, a and b are said to be congruent

x,

2,

ALGEBRA

2.1.

with respect to the modulus (or modular


relation

is

This

set) /w t-.f

fraction rjsi

a=b(mod

/th quotient is called the ith

m)

(2)

The th convergent

and is read "a is congruent to b modulo /w,-."


The algebra of modular congruences is the same as
that of equalities except that division of the two sides

re

ab

p i}

i.e.

m,

nu

=Pr~l +Pzi +

convergent of the s.c.f.


thus the value of the continued

which

rational.

it is

The procedure for the expansion of a


number aja 2 in an s.c.f. is identical with

rational

that of
determining the greatest common divisor (g.c.d.) of
the numerator a x and the denominator a 2 by the
Euclidean algorithm. This process is illustrated in
column 1 of Table 2.1.6A, and the quotients q t of the
s.c.f. (2) are the quotients of the Euclidean algorithm.
The process ends with q n which is the first quotient to
have a remainder zero. The coefficient of q n i.e.
an+1 is the g.c.d. of a x and a 2 and is unity if the fraction
aja 2 is in its lowest terms, that is if a x and a 2 are
relatively prime.
The z'th convergent, given by rjsi, is computed from
the iterated equations

mn

is

fraction in the case in

of the congruence is not always permitted. Division


can always be carried out by expressing a congruence
such as (2) as an equation such as (1) with arbitrary
coefficients

and the s.c.f. terminates. The rational


formed by terminating the s.c.f. at the

quotients

usually written

+ Pnc

For furthur

details

see

any textbook of higher

algebra, such as [15] and [16].


The procedure for the solution of a general system

of linear congruences with rational coefficients

is

given

in Section 2.1.9.4 (p. 19).

2.1.6.

Simple Continued Fractions

A simple continued fraction

r % a i ri-\r^ r i-1

(s.c.f. )% is

S{

an expression

of the form

....(1)
1

?4 +

(Table 2.1.6A). If qx is zero, the s.c.f. is termed proper;


not, improper.
convenient abbreviation for (1) is

if

(2)

rx =q x ,

t In terms of modular algebra, two points in different cells


which are crystallographically equivalent with respect to the
lattice are congruent with respect to a primitive triplet of translations of the lattice as modulus.
t We are not concerned in this volume with more general
forms of continued fractions. See for example [15] and [16].

?2+ q*+ q*+

number can be expressed as an s.c.f.


number has infinitely many quotients q
number has only a finite number n of

positive real

irrational

rational

=0;

preceding row.
Any convenient scheme for the computation of
g.c.d. can be substituted for that of column 1 of these
tables. Note that if aja 2 is a proper fraction (a 2 >a 1)
the first step may be omitted if ^=0 is substituted in

which the quotients q { are positive integers and

identical with the quotients of the Euclidean algorithm

(3)

- 1 ~r S j _ 2

The computation scheme is exhibited in the last


columns of Table 2.1.6A. The same routine applies to
both r and s. The value in one row is obtained by
multiplying the q of that row by the value in the preceding row and adding the value in the second

?3+

An

sx =\.

? 2 +-

Any

q jJ

for z>2, with the initial values r =l, s

F=q 1+

in

t.

TABLE

2.1.6A

Computation Scheme for Expansion of aja 2 as a Simple Continued Fraction

aja 2 =q1 +

- 1

?2+ #3+

Qi

<*i=a 2 qx +a z

?i

a % =a&i+ai

2
/

ai=a i+1 qi+a i+2


a n - 1 =an q n ^ 1 +a n+1
tfn

= tfn+l9n+0

<ln

'o=l

*o=0

*=1

?2

r\=qi
r2-q%rx +r

9i

r iqi r i-l + r i-2

$i ~qi$i - 1

rn-l~qn-l rn-2~ t~ f'n-3

sn - 1

n-\

<Jn-l

qn

^^^^l^^O

>

^n

= qn f

'n - 1

'

?n - 2

+ S{ _ g

= qn - l^n - 2 ~r $n - 3

S n z= qn^n-\ r ^n-2

2.1.

Two

the table

ALGEBRA

numerical examples are given in Table

and

in particular, if

2.1.6B.

Exactly the same process

may

be used to expand

irrational fractions as continued fractions

approximations

for

such

irrational

and to obtain
by

The

example the fractions 3, 22/7,


333/106, 355/113, etc., as approximations for v. See
[15] and [16] for further discussion.

ratio r n _ x /s n - x

relatively prime,

n
1 -r n . 1 a i =(-l)

(4b)

called the penultimate convergent.

is

a x and a 2 are not relatively prime, then

If

fractions

rational fractions, for

ax and a 2 are

rnsn . 1 -rn . 1sn =a 1sn .

i^n- 1 -/-n-i2=(-l)" (g-c.d.)


.(Ac)
should be noted that an intermediate convergent
(e.g. those shown in parentheses in Table 2.1.6B)
It

p/ tr =(rn-rn -i)Ksn -sn - 1 )

TABLE

may be

2.1.6B

a x o- P a 2 =(-

Expansions in Simple Continued Fractions

Example

9i

Si

*i

(a)

Two

Dimensions. Consider the transformation


^l=<7ll + ?22

2
6

19

13

323/221 = 19/13=

I+

and assume that ux and u2 are given


integers,

A2

since

<li

Si

10=47.0+10
47=10.4+ 7
10= 7.1+ 3

7=
3=

3.2+

1.3

+(3+5)a 2

A 2 3a +5q2
x

The intermediate convergent 2/3 has been used to


obtain a net of the same "hand" as the original. The

using the penultimate convergent


obtained from the above by setting = 1.
(b)

^2
be

will

^( 1 =(2+3//)a
/

prime

<7i" 2 -?2"i=l

and the general solution

relatively

a primitive translation of the


lattice. Then if the new cell is to be primitive we
must
have the determinant of the transformation
is

Solutions of equations of this type are given in Table


If A x A 2 is a solution of this problem
2.1.6C.
(A x +nA 2), A 2 will also be a solution for n integral.
Numerical Example. Let u x =3, w2 =5. Then from
the table we must have q x =2,
=3, i.e. 2.5-3.3=1,

a 1 /a 2 = 10/47

2.

A 2 =u 1 a 1 +u 2 a 2

g.c.d.=17

Convergents: 1, 3/2, (16/11), 19/13


323 x 2-221 x 3= 646-663 =(-l) 3 xl7
323x 11-221 xl6=3553-3536=(-l) 4 x 17

Example

.... (5b)

Given a primitive translation of any lattice, to


1.
find a primitive cell having this translation as one of
its primitive translations.

323=221.1 + 102
221 = 102.2+17
102=17.6

l)+i (g.c.d.)

Examples

a x /a 2 =323/22l

1.

(5a)

constructed so that

14

10

47

solution

1/2

is

Three Dimensions. Consider the transformation

Ax=
a3
A 2 =b 1 a 1 +b 2 a 2
A 3 =ux a x +u2 a 2 +u3a3
which ux u2 u3 are given, and must be relative prime
is primitive. The general form for
three relative
prime integers is
in
if

Convergents:

Ui

0, 1/4, 1/5, 3/14, (7/33), 10/47

first)

convergent is always less than the value


and each successive convergent is alternately

first

above and below

this value,

and

closer to

it.

The value

of the th convergent of a terminating s.c.f. is of course


the value of the original fraction.
The property of convergents of most universal
application depends

on the

result that

/^ i _ 1 -r l _ 1 5 t

=(- 1)'

ij

ei
.

Properties of the Convergents

of the s.c.f.

= dki d

which dti is the highest common factor of u { and u


t
Thus the sets dtj and e t are each within themselves
pair-wise relative prime, but et may have one factor in
common with du and another (relative prime to the
in

10.14-47.3=140-141=(-l)s
10.33-47.7=330-329=(-l) 6

The

A3

(4a)

in

common

with

djk

Under these conditions one must first find


which are reciprocal to u with

relative

all

vectors

prime com-

ponents satisfying

ux UA + u2 U2 + u 3 U 3 =l

The general solution for this equation can be expressed


as

= rki(qk-u kg k) + djk e h k
= rufat-UtgJ-dHeiht
Uk = Pk+d gk
Vt
Uj

it

ALGEBRA

2.1.

In these expressions g k , h k are arbitrary integers


(positive or negative) or zero.

of integers

and the

p k qk
,

relative

The

The general

solution

prime pair

relative

are a solution of the equation

PkU k +q kdH =l
prime pair of integers rki rkj are a

is

then

A x = SX A x -rtx A
A 2 == S 2A x -\-t2A
sx t 2 s 2 tx =l.

provided that

solution of the equation

Numerical Example. Let u x =2, u 2 =6, u 3 =9. The


only relative prime pair is 2 and 9. Use of Table
2.1.6C then enables us to write

rkiUi + rki ui ~ "a

There are three representations of the same set of


U which may be obtained by cyclic permutation of the subscripts in the above expressions.
In the second stage of the calculation one must
obtain sets of two vectors

vectors

A =
a2
A2= a
+ 5a3
A 3 =2a x +6a 2 +9a 3
x

An

2.

application of continued fractions to the

maxima of Fourier series expansions


made by Hauptman and Karle (Acta Cryst.,

location of the

has been

(with relative prime components aa a i2) whose vector


product generates the vector U. Since the components
Ui of this vector are relative prime, they have the same
,

general form as the ut ,

6, 469, 1953).

Robertson, Acta Cryst., 7, 817, 1954) can be obtained


from the expansions of these quantities in s.c.f. 's.

^i= D ki DijEi

A particular solution is
A\- m ki DjkEka -\-m kj D kiEka - Dijak
A' D jkE a -\-D E a
in which m ki Ei+m kj Ej= 1.
i

4.
See also 2.1.9.4 (p. 19) for the reduction of a
system of equations valid in a lattice.

ki

Gear ratios to approximate the actual values of


and cosines used in Fourier synthesis (cf. J. M.

3.

sines

i.e.

TABLE

2.1. 6C

Table of Penultimate and Intermediate Convergents for the Ratios ax ja2 (0<a x <a2 <20)

Each

line

of an entry exhibits x x x 2 a solution of one of the equations a x x 2 a 2 x x =l


,

0,
01

1
1

3
1

1
1

1
1

7
1

1
1

11

12

13

14

7
8

4
9

3 5

3 7

2 3 2 3

4 7

2 5 2 5
1

3
I

4 3

2 7 2

5
1

3 4

'8

2 3 2
5 7

5
3
5

1
1
4
8 9 5

3 10

2
9

17
1

15

2 11

3
13

6 13

3
5

5
8

1
2
7 13

5
7

3
7 10

7,

7
5

10 11

13

11

12
1

12 13

7
8

4 5
9 11

9
10

1
6
2 13

2 11

7
3 10

5
5 12

3 11

5 13

11

5 11

7 12

11

3
17

7 11
5 7
8 11

2
11

6
11

14 15

11

3
16

11

3
4
11 15

16 17
18

9 17
3 5
8 13

15 16

17

8 17

6 17

3 7
5 12

8 15

10 13

1
4
4 15

3
9 14

2 13

1
3
5 16

19

5
3 14

1
1

9
1

16

13 14

15

5
7
7 10
1

14

2 3
9 13

18

7 12
3 4
8 11

12

17

7 15

7 11

4
9

11

16

5 14

3
8

3 13

3 11
3
11

20

19

18
1

5 11

9 10
11

10

10

6 7 4 5
8

16

IS

14

13
1

5 6
7

12
1

4 5
6

10
1

2 3 2 3

8
1

5
14

11

13

8 9
9 10
1

6
11

7
13

17 18
19

18 19

10

ALGEBRA

2.1.

2.1.7.

Determinants

2.1.8.

The determinant which

is

|#n

written

2.1.8.1.

by definition equal to

#is

tf

n tf 22 -a 12 a 21

This definition

generalized for a determinant of the th order


having n rows and n columns) as follows

is

#n
\a,A

#12

#21 #22

a n \ #2

"#n #i

#2n

=[#*,]

....(1)

_#ml

The transposed matrix

=2()(tf ,-1^20*3

"raw

where the sequence of numbers /, j, k,


a
., q is
derangement of the numbers 1, 2, 3,
The sum
., n.
is taken over all such derangements (!), and the sign
of any term is positive if the derangement is even and
negative if the derangement is odd. The parity of the
derangement is that of the number of interchanges of
adjacent numbers required to produce the given
derangement from the standard order. Thus 1234,
3124, 4321, etc., are even derangements for =4, and
1243, 2413, 2341, etc., are odd derangements.
The determinant of (- 1) order obtained by deleting
the row and column which intersect in a u (/'th row and
y'th column) is called the minor (first minor) m
u of a tj
.

#to2

of a

is the matrix which has


rows identical with the columns of a, and vice versa.
When m=n the matrix is a square matrix, and the
elements a H lie in the principal diagonal. The sum of
the elements an of the principal diagonal is called the
trace (German Spur) of the matrix a (tr a). If all the
elements other than an are zero, the matrix is a
diagonal matrix. A unit matrix is a diagonal matrix in
which all the diagonal elements have the value unity.
It is represented by the symbol 1.
When a^^Oji a square matrix is said to be symmetric. If a ij =a ji and a {i =0 a square matrix is said
to be skew symmetric. To save printing, the column
matrix, i.e. one which has m rows and one column, is
represented by the special notation

#n)

....(1)

a9

#91

(i.e.

#m

Definitions

A system of mn quantities arranged in a rectangular


array of m rows and n columns is called a matrix.

|#21 #2i
is

Matrices

a'

The cofactor A u of a tj

is

then defined as

h,

={*i

A determinant of order (n-s) obtained by deleting


rows and s columns is called an sth minor. If the
deleted rows and columns have corresponding numbers,

1.

may

am =

2.1.8.2.

Basic Operations

Equality.

=z 2_a lm Ai m
a
/it imAi m
:

A=B if

Addition.

C=A+B if Cw =y4 w +5

2.

The value of a determinant

unchanged if rows
are taken as columns and columns as rows.

of the same order.

3.

Interchange of two rows or of two columns changes


the sign of the determinant.

are of the

4.

Multiplication of
single

column

is

Subtraction.

the terms of a single row or a


by the same number multiplies the

Note.

is

thus

made

to

and A, B,

is

a scalar,

rA=Ar=C if

matrix equation implies (mxri)

single

#11 #12 #13

^11 ^12 ^13


_t>21

^22 ^23_

implies the six equations a u =b 11 a 12 =b 12


Matrix Multiplication. The product
,

etc.

P=BA

matrices B (the pre-factor) and


the matrix whose elements are

almost any textbook of


-*

e.g.

tf

order.

_#21 #22 #23_

(see 2.1.8.2).
is

C w =y4 w -5

if

C are

scalar equations,

Application of these rules leads to methods for the


evaluation of determinants (see also 2.1.8.10, p. 15).
Rules for the multiplication of determinants form a
special case of those for the multiplication of matrices

Reference

C=A-B

and A, B,

The associative and commutative rules for addition,


subtraction and scalar multiplication hold good.

unchanged by adding
to any one of its rows or columns any linear combination of its other rows or columns.

advanced algebra,

same

Scalar Multiplication. If r

all

The value of a determinant

are of the

C =rA

determinant by that number.


5.

A i5 =B u and A and B

same order.

same number of rows and the same number of columns.

be expanded in terms of the

members of a column and their cofactors or of the


members of a row and their cofactors: i.e.
\

(2)

are useful properties of determinants:

determinant

b m}

while the row matrix, one with one row and n columns,
can be given the normal notation [c lt c 2 ,
., c n ].
Two matrices are of the same order if they have the

called a symmetrical sth minor.

The following

.,

lJ>m_l

it is

[15] [19], particularly [17].

ii

11

'

BjrA-t
l

of two

(the post-factor)

is

(3)

ALGEBRA

2.1.

Note
(i) The product can only be formed

A = [A H ] of the square matrix a=[<7] is


whose elements are the transposed cofactors
of the element a^ in the determinant |a i3
It then

number of
the number

The

the

columns () of the pre-factor is the same as


of rows of the post-factor.
(ii) The number of rows of the product will be the
same as the number of rows of the pre-factor, and the
number of columns of the product will be the same as
the number of columns of the post-factor.
(iii) The associative and distributive laws hold for
matrix multiplication. The commutative law does not
necessarily hold, but two matrices for which BA=AB
are said to commute. The unit matrix 1 commutes with
any square matrix of the same order.
(iv)

P=A A

In a product of r matrices

Reciprocal Matrices

2.1.8.4.
if

r_ 1,

.,

adjoint

the matrix

-|.

follows that
[*]

....(4a)

\A H = {a]"' 1

and that
If the matrix

MH|1

(4b)

a non-singular square matrix, the


elements of the adjoint A may each be divided by \a\.
The matrix so obtained is called the inverse a* 1 of a,
and it follows that
aar x =\
(5)

A 2A X

is

From (4a) it is clear that the determinant of any


matrix can be obtained by multiplying any row of the
matrix by the corresponding column of the adjoint

number of columns of the 5th matrix must equal


the number of rows of the (s-l)th matrix.
(v) A useful mnemonic for matrix multiplication is

the

matrix.

the diagram

matrix a whose transposed matrix a' is equal to


is said to be orthogonal. Its determinant has the value \a\ = 1 If the conjugate complex
a of a matrix a is equal to its transposed matrix a',
the matrix is said to be Hermitian. Thus a real
symmetric matrix is Hermitian.
If the conjugate complex of the transposed matrix
(i.e. a') is equal to the inverse of the original matrix,
it is said to be unitary and the determinant |a| = l.
Real unitary matrices are also orthogonal, and vice
its

reciprocal a~ x

=
L

The

>

o
T

row of the pre-factor multiplied term by


term by they'th column of the post-factor is added and
entered in the ij position of the product. The following
/th

example

is

illustrative

2.1.8.5.

01

Lo

ij

[2

-2

16

14

41

"ml

91

Wo

u 2n

The determinant of the product of two matrices


the product of the determinants of the factors.

is

present volume.)
often necessary to find the principal axes of the
. These axes are also called the characteristic
vectors^ of the matrix u and are represented by the
It is

matrix

column matrices \

(see 2.1.8.1), for

which

\\=u\

We

construct the characteristic matrix of ,

/(A)=Al-
and notice that

the three inequalities


\

(6b)

or more rows and/or columns) whose determinant is


non-zero, and no other matrix of higher order whose
determinant is non-zero.
square matrix (m x m) whose rank r is less than
is said to be singular. The quantity (mr) is called the
degeneracy of the matrix. If r x and r 2 are the ranks of
two square (nxri) matrices, the rank R s of the sum
satisfies the inequality R s <r 1 +r 2
The rank R P of the

_X<n_

y=ux

which the column matrix x is premultiplied by the


square matrix u to give the column matrix y. In other
words, the set of n variables x { has been transformed
into the set of n variables y t (For examples see Vol. I,
Sec. 2.5; and Sees. 2.1.6, 2.2.4, 2.2.5 and 2.4 of the

contains at least
one square matrix of r rows and columns (either the
matrix itself or one obtained from it by deletion of one

R 9 <r

x2

in

it

"nn_

r>

i.e.

matrix.

satisfies

r* !
.(6a)

Determinants and Rank

A matrix is said to be of rank r if

'"11

L"l U

The determinant of a square matrix is the determinant whose elements are identical with those of the

product

Characteristic Values

Consider the matrix equation

4
3

2.1.8.3.

versa.

(7) is

....(7)
i.e.

....(8)

equivalent to

/(A)?=0

....(9)

R P <r 2 R p >r x +r 2 -n
;

terms "characteristic function" and "characteristic


due to Hamilton, were translated into German as
Eigenfunktionen and Eigenvektoren. They were then returned to
English as eigenfunctions and eigenvectors.

fThe

If a square (n x n)

matrix of rank r is multiplied in


order by a non-singular (nxri) matrix, the
product is also of rank r.

vectors,"

either

12

2.1.

The condition

ALGEBRA
Example. Consider the matrix

that a non-zero solution of (9) exists

(2.1.9.1, p. 16) is that

0)

-1

characteristic

-1

A(A)H/(A)HA1-|=0
The determinant A(A) is called the
determinant, and the above equation

is

roots (A x A 2
,

.,

A(A)=(A-l)(A-2)2

The

If Aj- is a simple root of (10), we construct the matrix


F(K), which is the adjoint matrix of/^). This matrix
can be resolved into the product of a column matrix
and a row matrix, i.e.

first

root, A x =l,

={U,1}[1,-U] and ^={1,1,1}

/(!)=

The twofold root A=2

racy exactly s, we form the (s l)st derivative (2.1.8.8)


of F(X) and hence iJ,J_1 (As). This can be factored in
terms of (n x s) column and row matrices as follows

/(2)=

is

V VL.D+1

52.P+1

S>2,

F'-HK)-

leads to the matrix


1
1
1

and

&1.P+S-1

which has rank

%2,P+s-l

therefore calculate

-1
-1
-1

thus twofold degenerate.

is

-in,x>

sn,P+l

n,p+s-l-

K P,1

/Cjj2

K P+1,1

K P+1,2

K P+l,n

....(12)

and
z

one of s multiple roots and the degeneracy of


/(As ) is q <s, only q linearly independent columns can
be obtained. If q=\ there is only one \ column, and
it is obtained by factoring F(X S ) as in (11).
If q>\,
the q linearly independent % columns must be obtained
from the derivatives of F(X) which are not null when
A s is substituted. For details see [18].
In those cases in which n column matrices si can
be obtained we can construct any one of a number of
matrices k in which the column k si is proportional to
the column matrix si
These matrices are nonsingular and have the property that

"1

-1

and ^ 2 ={1,1,0},

kAk

-1 =

0"

_-l
1

0"

"1

0"

1
1

2(A -2).

={0,1,1} are solutions, and

-1
1

-1

"1-1

we have

f
-1

1-1"

2-2 =
-2

1
1

=k

-1

-1

-1

We note also

that we may choose instead of $* 2 ,J- 3 any


other pair J^.'^' suc h that { 2 ,^'}=M{^>2 3 } where
is any non-singular (2x2) matrix.
'

....(13a)

that

2.1.8.6.

A^k^uk

J;

"1

u=kAk

1-1"
2

P+s-l,n.

If A s is

and hence

2(A-1)

F'(2)= -1

-1
-1

-1
-1

F' (A)=

... Kp n

_ K j)+s-l,l K p+s-l,2

....(136)

Diagonalization of a Quadratic Form

The matrix expression

which A is a diagonal matrix, having the characnumbers of the matrix u as terms in the leading
diagonal. The reduction of to a diagonal form is not
in

teristic

x'ax= [Xi^a^ix^^anX^+iy^anXiXj
J

possible unless the conditions of the preceding paragraph are satisfied.

We

"

~2(A-2)

.... (14)

i<j

known as a quadratic form. The matrix a can be


taken as symmetric without loss of generality. In
many geometrical and physical problems it is desirable
to replace the variables x { with j* by means of an
orthogonal unitary transformation in such a manner
that the new quadratic form has no mixed products
2
y^i and consists only of the squared terms y t If we
set x=qy, then the expression (14) becomes
is

Hermitian or unitary, the reduction to


is always possible. This is true a fortiori
for real symmetric matrices or real orthogonal matrices.
If u is Hermitian the characteristic numbers are
If

it

-l

For

simple.

is

K in]
(11)
F(K) = {li Ui
Li}[K il *i2
one of s multiple roots, and/(A s) has degene-

If A s

(A-2) -(A-2)
A(A-2) -(A- 2)
(A-2)
(A- 2) 2

F(X)= -(A-2)
-(A-2)

may or may not be distinct) are called the characteristic


numbers of

(A-2) 2

A n) of this equation (which

-1
1
A-3
1
-1 A-l

A-l
/(A)=

called the

characteristic equation for the matrix u.

The n

-1
-1

is

diagonal form

and the characteristic vectors orthogonal.


In the case of degeneracy the characteristic vectors
as determined by the foregoing method are orthogonal,
real

y'q'aqy=y'q

but any linear combination of the characteristic vectors


belonging to the same multiple root is also a characteristic vector belonging to that root.

since q'=q~ x
tion.

13

If

if

now

is

aqy=y'by

.... (1 5)

an orthogonal unitary transformais to correspond to a

the expression

2.1.

ALGEBRA

quadratic form with only squared terms, the matrix

2.1.8.7.

b=q~ x aq must be diagonal. Thus the matrix q must be


of the type k (2.1.8.5 (13)) with the added restriction
that the vectors which compose k must be unitary.
Since a

is

symmetric, such a reduction

is

The elementary operations on matrices

always pos1(a)

and the characteristic vectors are always orthogonal. The method is illustrated by the following

(b)

example.

11(a)

Example. Consider the quadratic form


2x1 2 +2x 2 2 -4x3 2 -2x1 x 2 + 10x2 X3+ I0x3xt

(b)

have

111(a)

-5
-5 =A 3 -63A+ 162=0
1 A-2
-5 -5 A+4

A-2
A(A)=

(b)

"A 2 +2A-33

For the

first

21 -A
A 2 +2A-33

5(A-3)~
5(A-3)

5(A-3)

5(A-3)

A 2 -4A+3_

we

vector

Thus the

J_ J_

J_-

b=

J_

-12

-4

J_ _L zl

-I _1_

_L _L JL
V3 V2 V6

^
V6J

LV3
\

J_ _1_ J_-

2V3

V3 V3 V3

V2 V2
1

^
W3

-2

Equivalent Matrices and Canonical

said to be equivalent if they can be


derived from each other by a finite number of elementary operations. It then follows that, if and v are

equivalent,

-9

v=PuQ

V~2

V6

^6J

0-9

now
+3y2 -9y3 =X 1 y1 2 +X2 y2 2 +X3y3 2

canonical (or standard type) matrix all of whose


elements are zero except for r units occupying the r
leading positions in the principal diagonal. Such a
matrix is more strictly described as "canonical under
elementary operations" (see 2.1.8.10)^
If a square matrix of rank r has integral elements and
if the multipliers
and h in the matrices
are
and
restricted to integral values, it is equivalent to a
canonical (or standard) matrix all of whose elements
are zero except for r diagonal elements 8 lt 8 2
., 8 r ,

and the transformation

is

-1

V3 V2 V6

M-

_L _L J_
V3 V2 V6

LV3

....(16a)

where P and Q are any non-singular matrices, and that


the rank of v is the same as that of .
Any square matrix of rank r is equivalent to a

is

Forms

Two matrices are

-9"

V2 V6

.^ 3

The quadratic form


6y 1

-3

,,

.\/6 \/6 \/6_

,,

column by a non-zero

Thus

V3 V2 V6

V2 V2

Multiplication of the rth

T5{111}[111]

V3 V3 V3

row by a non-zero

considering F(3)

for the remaining vectors.

Multiplication of the rth

Mu

vector

By

column of a multiple of the

when normalized will be 1/V3,


we get -I/a/2,
1/V3, W3.
1/V2, 0, and from F(-9) we get 1/V6, 1/V6, -2/V6
first

rth

it will interchange columns.


Operations of type II consist of multiplications by
the matrix
which is derived from the unit matrix by
adding the non-zero constant m in the rth row of the
y'th column. In
then the product is obtained from
u by adding m times they'th row to the rth row. In uM,
times the rth column is added to they'th column.
Operations of type III consist of multiplications by
the matrix
which is derived from the unit matrix by
replacing the rth entry in the diagonal (rth row, rth
column) by the non-zero constant h.
The operating matrices are non-singular, so that
rank is preserved under elementary operations. The
operations / and
have unit positive determinants,
so that the value of the determinant of the matrix is
preserved under operations of types I and II. Operations of type III multiply the value of the determinant
by the constant h.

consider

"15 15
15]
F(6)= 15 15 15
15 15 15

row of a multiple of they'th

multiplier

write

21-A

F(X)=

/th

Operations of type I consist of multiplications by a


matrix /which is derived from the unit matrix by interchange of rows i andy (or of columns i andj). Used as
a premultiplier it will interchange rows; as a post-

A(A)=(A-6)(A-3)(A+9)=0

we

Addition to the
row.
Addition to the
./th column.

constant.

chosen for simplicity, we have


find the characteristic vectors,

Interchange of the rth andy'th rows.


Interchange of the /th andy'th columns.

constant.

The solution of the characteristic equation is often


the most difficult part of the operation. In this case,

To

consist of the

following:

sible

We

Transformations of Matrices

Elementary Operations

{^}

V6.

14

ALGEBRA

2.1.

such that S s _ x

is a factor of 8 S
Such a matrix is more
described as "canonical under integral operations" (see 2.1.9.4 for the technique of this reduction).
If the matrices P and
are reciprocal, the trans.

strictly

which are

likely to arise in physical

graphy problems.

or in crystallo-

For discussions of the

applicability of these results reference

is

limits of

made

to

[18], [19]

and

Numerical Calculations with Matrices


The present section is intended only to

[20].

formation

w=Q uQ
l

....(16b)

2.1.8.10.

called a similarity transformation or a collineatory


transformation. In 2.1.8.5 the conditions are given

Note.

indicate simple

under which

problems

is

of transformation will reduce a


matrix to a diagonal canonical form.
this type

methods which may be used

in specific

in the

absence of other reference material.


The methods given are not necessarily the most effi-

most rapid. If many such calculations are


performed reference should be made to [18],

cient or the
2.1.8.8.

Differentiation of Matrices

to be

The

etc. Programmes are also available for machine computations with matrices.
Calculations involving matrices with two or three
rows and/or columns, with simple numbers as terms,
are best carried out directly. If the number of rows
and columns is greater than three, and even in the case
of 3 x 3 matrices, the calculations are best made on a
systematic basis as suggested below.

....(Ma)

The general philosophy of matrix calculations involves the reduction of the matrix to a simple form
before performing any manipulations with it.

If the terms of a matrix are all functions of a single


independent variable, the derivative of the matrix with

respect to that variable is the matrix whose terms are


the derivatives of the terms of the original matrix.

The differentiation of products and of other functions of matrices follows in general the customary
rules, except that the order of factors must be preserved
and division is only possible if an inverse exists.
following examples illustrate these points:

d
d
(Ul

2)

d
dr

dw
dt

du

du-,

=Ul

-+-

du 2

.(Mb)

U2

du

du

dt

dt

dt

r-

is

Reduction of a Matrix

(Mc)

1
=u - A
ir\ from -(uu- 1)^
"

dt"

kept of the operations performed by carrying


them out at the same time on the unit matrix.

du,

du
1

record

(lid)

'

dt

Since in these tables we shall make only occasional


use of the differential calculus of matrices, and no use

of the integral calculus of matrices, reference must be


to [18], [19] and [20] for further information on

made

these topics.

By reduction of a matrix we mean the transformation


of a matrix to an equivalent form (Section 2.1.8.7) by
means of the elementary operations. The purpose of
such a transformation is to simplify the form of the
matrix so that its rank can immediately be evaluated.
If we keep track of the operations which we have
performed we can at the same time evaluate the
determinant and the inverse of any matrix which is

we consider

non-singular. If

Functions of a Matrix
The method for the construction of polynomials of
a single matrix follows from the rules of the algebra
of matrices, and if the matrix is non-singular such
2.1.8.9.

polynomials

and post-multiply
tions

L0
in

which

then

(18)

<(A n )J

The

M )=\ (M,M
n

...

n)

.... (21)

if

we perform a

series

A/n )=l

....(22)

...Mn )

....(23)

of elementary operations

a given function of the characteristic


<f>(\ t)
number A t and <f>(A) is the same function! of the
matrix A. It may then be shown that
is

<()=*^(A)*-i

if

....(20)

by post-multiplication (by rows) on u until u is reduced


to the unit matrix (22) and at the same time carry out
the same post-multiplications on the unit matrix, we
evaluate the inverse matrix u 1 If at the same time we
keep track of all the operations of type III (2.1.8.7),
that is, of those which alter the value of the determi-

...
...

- 1 =(M

Thus

...
<(A 2 )

u=\

by a series of elementary operawe have

(uM

matrix (13) has the property that

^(A)=

(2.1.8.7)

the equation

it

then clear that

It is

(2.1.8.5-6, p. 12) more general functions can be constructed. This process depends on the result that the

-*(h)

Mi

u-\uM

may

include negative integral powers.


In cases in which the matrix u can be diagonalized

nant of the matrix, we can directly determine the


value of the determinant l|.

....(19)
t Note, however, that if ^(A z ) is a multiple-valued function
n values.
values, <(A) is multiple-valued with
Thus

results of this section are applicable to

a large
range of function types and to most of the matrices

with
\/^i

15

is

2-valued and

\/A

is

2"-valued.

2.1.

In Table 2.1.8.10A

we reduce

a given matrix u

ALGEBRA
In Table 2.1.8.10B the same routine

is applied to a
of course zero.
This routine does not lead to a calculation of the
adjoint of a singular matrix. For a 3 x 3 matrix the
adjoint is, of course, easily calculated directly. For
matrices of higher order, routines are given in 4.12 of
reference [18]. It should be remembered that if the
degeneracy of the matrix is greater than unity the
adjoint is a null matrix.
For further examples of the application of reduction

(left

and then to diagonal form by postmultiplication elementary operations on rows alone.


We keep track of the operations which we perform by
applying them also to the unit matrix (right array).
At stage I we have completed the reduction to a
triangular form and have obtained a matrix whose
determinant is unity. Thus it follows from 2.1.8.3
(p. 12) that the rank of the original matrix and of all
the equivalent matrices under the heading "Left Array"

singular matrix

array) to triangular

is

three.

The operator matrix

minant whose value

is

1/48.

at this stage has a deter-

we complete
form. From (23) it is
in the
-1

II,

routines see 2.1.9.

TABLE

Proceeding to

the reduction to the diagonal


the inverse of

is

Uofu is

(4a) that the adjoint

\u\u~ 1

u, i.e.
.

The

Operation

reduction could equally well have been carried out in


terms of columns.

TABLE

2.1.8.10A

Row

Left Array

No.
(1)

-1

(2)

15

(3)

-3 -1

Reduction of a Non-singular Matrix

-d)
Operation

Row

Left

Right

No.

Array

Array

(4)

(2)+3(l)
(3)+2(l)

36 16

(1)
(2)

15

(3)

(4)

(5)/12

OiO
ooi

i(2)

*(3)

(6)

(4)-(6)

(7)

(5)-(6)

(8)

(6)

(6)

(9)

(8)-2(9)

(10)

(6)-3(9)-2(10)

01)

-1
3

(6)

12

-3 -1

4"

1
1

-1
i

(8)

-3 -1

-A

ooi
lii
ooi
lii

i-i

4
12

Numbers

In the case of square matrices of order (4x4) or less


the best routine for the calculation of the characteristic numbers is perhaps the direct expansion of the

determinant A(A) of equation (10); one such example


has already been given in 2.1.8.5 (p. 12). If the characteristic vectors are required they can be calculated as
indicated in Section 2.1.8.5. For matrices of high
order such a simple procedure becomes extremely
tedious. Slightly less tedious procedures of a more

(I)

-i

(9)

Calculation of Characteristic

-1

(8)-(7)

o-i
i-i

(7)

(8)

(5)

(9)

(5)

(4)

i(7)-(8)

12

(7)

(6)/6

Right Array

24

(4)

id)

2.1.8.10B

Reduction of a Singular Matrix

clear that the operator matrix

"Right Array" column

and from

is

Thus the determinant of

the original matrix has the value 48.


stage

whose determinant

(ID

sophisticated

reference

nature

are

quantum mechanical

and for these


and to discussions of

available,

must be made to

[18]

calculations.

Results
4"

[36 16
15
_

"! =

2_

~i
L

i
"

-1

-1

2.1.9.

Linear Equations

2.1.9.1.

Non-homogeneous Systems

Consider the system of

4_

linear equations in n

variables

-16

U= -12

48

||=48

|-i|

-48

= l/48

12"

ll*l+ fl 12*2
fl 2i*i+ fl 22*2

-48
84_

Rankof=3

+
+

tfrnl*l+ fl m2*2+

16

+^1 =0
+a2nxn +b 2 =0

+lrt*n

+mn^n+*m ==

(1)

ALGEBRA

2.1.

The matrix

a 2\ a VL

a-

'

am
a 2n

can be written very


is

called the matrix

variables

of

a mn

n a 12
a 2l a 22

'a

b=

the system, while the matrix

briefly in matrix notation. If the


are written in order as the column matrix

x={*i> x 2
., xn } and similarly the variables j> t as the
column matrix y={ylt y2
.,yn }, then (2) takes the
abbreviated form
,

_ a m\ a m2

a ln Z>!
a 2n^2

"|

If the

1.

is

is

less

-...(4)

written

x=ar*y

augmented matrix of the system.

rank of the matrix a

there

b,

is

a.

QmlQr
called the

ax=y
and the solution, which

is

....(5)

involves the computation of the matrix a -1 the inverse


,

than the rank of

of

no solution and the equations are

a.

inconsistent.
2.1.9.2.

a and the matrix b both have the same


rank r, and there are n unknowns, the values of
(n-r) unknowns may be assigned at pleasure and
the r others will then be uniquely determined. The
(n-r) unknowns whose values may be assigned at
pleasure may be chosen in any way provided that
the matrix of the coefficients of the remaining
unknowns is of rank r.

Homogeneous Systems

If the matrix

2.

If in the

2.

If the

rank of the matrix a is r, the values of (nr)


of the unknowns may be assigned at pleasure. The
others are then uniquely determined.
If the

3.

The

solution of a system of rank r (<) is obtained


by using any one of the available square matrices
of rank r contained in a as the matrix of a system

3.

equations (1) the terms b { are all zero, the


system (called a homogeneous system) always has
one or more solutions, since the matrix a always
has the rank of the matrix b.

4.

non-trivial solution

method given below for a system of n equations


n variables, is then a solution of the original
system of m equations in n variables.
in

non-homogeneous system of n equations

in

is

=xn =0.

condition for a nonthe rank of the matrix of

is

sufficient condition for a


that the determinant of the

matrix of the system shall vanish,


6.

i.e.

||=0.

Any homogeneous

system for which a non-trivial


solution exists can be reduced to a non-homogeneous system of rank r<n which is soluble by

the

sufficient

Thus the necessary and

5.

of the coefficients b t
The
solution of this system of equations, obtained by
as part

The necessary and

the system shall be less than n.

and the (n-r) unknowns not associated

with the terms of the (rxr) matrix are disposable


and are included explicitly with their appropriate
coefficients

the only solution

is n,

x 1 =jc 2 ==

trivial solution is that

of r equations in the r unknowns associated with


the terms of the matrix. Any unused equations are
discarded,

rank of the matrix a

the trivial solution

the methods given for non-homogeneous systems.


This is done as described above by using any one
of the available (r x r) square matrices as the matrix
of a non-homogeneous system.
Any unused
equations are discarded, and the (nr) unknowns
not associated with the terms of the chosen system
matrix are included explicitly as part of the
coefficients b { The solution is then concluded as
that of a non-homogeneous system of r equations

variables has a unique solution provided that the


matrix of the system is of rank n, i.e. the determinant

of the system matrix does not vanish. Let the system


be written in the form

011*1 + 012*2+

021*1 + 022*2 +

+a 1 xn =y 1
+ 02n*n = J 2
;

0nl*l + 0ji2*2 +

Then

the solution

is

is

+ 0nn*n = J n
;

2.1.9.3.
.,

xn =aja

In order to calculate the solution of the equation

ax=h

01112
021 fl 22

0nl0n2

and

it is

Ob)

0rm

x^a-^h

is

(6a)

possible to calculate a -1 by one of the methods


referred to in 2.1.8.10 (page 15) and then to use the
solution

a.

the determinant obtained from a by replacing


the y'th column by the elements
This
., y n
y lt y 2
solution is complete algebraically, but it probably does
at

Numerical Solution of a System of Linear

Equations

...(3a)

the non-zero determinant

a=

whose system determinant does not

vanish.

uniquely

x i=aja, x2 =a 2 /a,
where a

in r variables

(2)

.(6b)

given literally, this is the best procedure. If h


is given numerically, the best procedure is to reduce
a to 1 by operating from the left and at the same time
to operate directly on the column h. The routine,
If

not provide the easiest numerical routine (Section


2.1.9.3). The solution of the system of equations
(2)
17

is

2.1.

which
is

is

ALGEBRA

closely analogous to that of Tables 2.1.8.10,

exhibited in Table

2. 1.9.3

4 -1

"

x%

-1

TABLE

-XjT

-2

This method of reduction is applicable to any system


of linear simultaneous equations, homogeneous or
non-homogeneous, without previous investigation of
the rank of the determinant of the system or of its
augmented system. The nature of the solution is

A for the case


= -1

xs

>J

indicated directly by the routine solution.

above system has a unique non-zero solution. An


example of a non-homogeneous system in which the
variables are under-determined (leading to a solution

2.1.9.3A

is exhibited in Table
while Table 2.1.9.3C presents a case in
which the equations are incompatible. The same
routine is of course applicable to homogeneous systems.

involving variable parameters)

Solution of Linear Simultaneous Equations

2.1.9.3B,

(see reference [18])

Five equations and four unknowns: Solution


unique non-zero

Operation

(2)-4(l)
(3)- (1)
(4)-3(l)
(5)- (1)

(8)3(8)+
3(8)+

(6)
(7)
(9)

Row

Column

Left Array

No.

TABLE

(1)

1*

(2)

-1

(3)

(4)

-1

(5)

3
1

i*

-1

(6)

-1

-11

-6

(7)

(8)

-1*

-3
-7

(9)

fi

-24
-20

4*

-2

2
4

(10)
(11)
(12)

-2*
8

4*

-2
2

(14)-(13)

(see reference [18])

3
3

Variables under-determined

-7
-3
-3

Operation

Note

(a)

-12
-8

Row
(1)
(3)

(10)/4
(13)/22

12
12

1*
1*

(80
(100
(130

1*

1**

Stage

(2)-3(l)
(3)-2(l)
(4)- (1)

(5)

(6)- (5)
5(7)-2(5)

(8)

-(5)/5

5
5

3*

5
5

-5* -10 -5*


-10 -5
-4 -2

-5
-2

(7)

-10
-10

-4

(9)
(1)

6/11

2*
2
6
1
4 -1
2

(6)

(15)

Column

Left Array

No.

(2)

0*

(15)
(1)

-(8)

22*
22

(13)
(14)

2.1.9.3B

Solution of Linear Simultaneous Equations

(4)

6(10) + (11)
5(10) + (12)

Thus the

(10)

Stage

(8)

(0-

(130

(8')-2(13')

(100- (130
(16)-3(18)
(17)-7(18)

(16)
(17)
(18)

1*

1*

(19)
(20)

1*

(19)
(20)
(18)

7
1*

0**
0*
0**

1*

16/11
21/11
5/11

Note

(b)

Note

(c)

1/11

-14/11

MH)-(12)

1/11

-14/11

5/H

(130

6/11

Solution: {x 1 x 2 x 3 jc 4 }={1/11 -14/11, 5/11, 6/11}


Notes
* At these stages the choice of row to be used in elimination
and retained and of the variable to be eliminated is arbitrary.
j

(9)

(11)
(12)
(13)
(14)

(15)
(12)
(13)
(14)

5-5a-3j3
2-2a-j8

2
1

*(l--0)
2-2a-j8

Solution

{x1 x 2x 3 xi }={h2,0,0}+oc{-h-2,l,0}+p{-h-hO,l}

Notes
(a) The rows and the variables used in the elimination are
starred and are dropped after they have been used. They are

may or may not be profitable here to reduce the coefficient


of the variable to be eliminated to unity in some or all rows.
The starred rows are dropped as they are used and then reassembled at stage X.
** At these stages only the coefficients used in the previous
elimination of variables (and still given a single star for that
reason) may now be used (in any order of rows) for the elimination of the other coefficients in the same column. Again the
double-starred rows used in the elimination are dropped as they
are used and reassembled at the end.
At stage X it is clear that the ranks of the system matrix and
of its augmented matrix are both 4 and that a solution thereIt

reassembled at stage X.
(b)

(c)

At stage X the presence of the rows with zero coefficients


and with zero in the right-hand column entry, indicates undetermined variables, and therefore in the present case any
two variables may assume arbitrary values. We have taken
* 3 =a, x*=p.
The equation system (square matrix) is completed by the
assumption of arbitrary values for x 3 xt as above, and the
record of this operation is transferred to the column symbol.
,

fore exists.

18

2.1.

TABLE

ALGEBRA

2.1.9.3C

The
cess

Solution of Linear Simultaneous Equations

is

theoretical

background of the reduction prois of the form

as follows. If the equation system

ax=0

Equations incompatible
Operation

Row

No.

Column

Left Array

alone, the equation system


(2)

3-1

(3)

1*
3

-7

-1

(2)-2(l)
(3)- (1)

(4)

(5)- 3(4)

(6)

(5)

(a)

equivalent to

is

(Xa)x=0

....(7a)

an equation system with a new set of coefficients


(Xa) but the same set of variables. If the elementary
operations on the matrix a are applied from the right,
the system (7) becomes equivalent to
i.e.

20

(a)

(ap)p- 1j:=0

0)
Note

-2

(1)

Note

1*

....(7)

and the matrix a is subjected to a series of elementary


operations from the left, i.e. to manipulations of rows

(4)
(6)

-2

-7

new

a system with a
set

20

....(lb)

of coefficients (ap) and a new


of variables x' connected with the old set x by the
set

relation

x'=p- x x

Note
here that an equation with zero coefficients cannot
equal a non-zero quantity, and that the equations are therefore incompatible.

(a) It is clear

or

its

x=px
which may be written

*=(W

For

simplicity the examples presented have been


selected to have integral coefficients in the square and
in the
sary,

Thus the

Thus 5jc=0 has only one solution


(x=0) in ordinary algebra, while in modular algebra
(2.1.5, p. 7) the set of solutions x=pm/5 is valid where
m is a modulus and p any integer. Methods for the
reduction of systems of linear equations with integral
coefficients which are valid under modular algebra
depend on the reduction of the matrix of the system
to canonical form under unitary integral elementary
operations. The operations are therefore of Types I,
crystal lattice.

is

are applied

form

to the canonical

development of the matrix (lp) may be followed in the


example of Table 2.1.9.4A. In this process all operations on columns (multiplications from the right) are
performed both on the matrix a and on the unit matrix.
Operations on rows (multiplications from the left) are
performed on the system matrix a alone.
The motivation of the reduction scheme depends
on the fact that S lt the leading diagonal term of the
canonical form, must be the greatest common divisor

Solutions of Homogeneous Systems valid

III (2.1.8.7, p.

it

In crystallography the equation 5x=0 has the meaning that x can be one-fifth of any translation of a

and

....(7e)

x by (7d).
Appropriate row and column operations
x' is related to

(Section 2.1.8.7) in which all terms are zero except the


diagonal terms. These in succession have the values
8 t such that 8 { is a factor of Si+1 except that after S
r
(where r is the rank of the matrix a) Sr+1 =0.
The reduction of the matrix a and the simultaneous

in a Lattice

II

which

to the matrix a to reduce

[26].

only, since division


sense (Section 2.1.5).

is

(Xap)x'=0
in

Accounts of routines for the solution of linear


equations which differ in arrangement from those presented here are given in many places, e.g. [24], [251

2.1.9.4.

....(7d)

of a succession of row and column


the system

result

operations

column matrices. This is, of course, not necesand the methods are well adapted to machine

computation. It should be noticed that many steps


which have been written out in these schemes for
clarity's sake can be omitted by the practised computer.
In these schemes we have reduced the system matrix
by Operations on rows alone because this is perhaps
the simplest. For an example in which the reduction
makes use of both rows and columns reference is made
to Table 2.1.9.4A.

and

.(7 c)

equivalent

(g.c.d.)

of

all

the terms of the original matrix.

one must exhibit

this g.c.d.

and move

it

Thus

to the leading

position, using only the permitted operations.


steps are as follows:
1.

(a) If

the g.c.d. appears explicitly,

row column interchanges


step 2 follows,
explicitly, it

it is

The

moved by

to the a n position

and

the g.c.d. does not appear


be exhibited by means of the

(b) If

must

Euclidean algorithm (2.1.6, p. 8). This is done by


a succession of row reductions and/or column
reductions. One of the smaller terms a of the
matrix is selected. Multiples of the ith row are
subtracted from every other row so that the terms
in the 7th column are reduced either to zero or to
non-zero remainders. Thus for the new sth row

14) using integral multipliers

not permitted in the general

The reduction to canonical form


involves operations on both rows and columns and
cannot in general be completed by row operations or
column operations alone.
19

2.1.

2.

ALGEBRA
Special cases will of course arise if linear relations
are permitted between the required translations. An
arbitrary number of additional independent translations may be added to those required, but the

one chooses q so that the Euclidean remainder


a S jqaij is either positive or negative and smaller
in magnitude than a^. If the g.c.d. appears during
this process* either in the y'th column or elsewhere
in the matrix, the reduction can be stopped and the
procedure of 1 (a) adopted. If the column reduction
continues until only one non-zero term remains,
without the appearance of the g.c.d., then this one
remaining term should be used in the reduction of
the corresponding row. If the row reduction and
possible further column reductions are completed
without the appearance of the g.c.d. and there
remains an isolated term (not the g.c.d.) which is
the only non-zero term in its row or column, the
row or column containing this term must be added
to a row or column containing a term for which
the isolated term is not a factor. This row or
column is then reduced as before, until the g.c.d.
does appear when step 1(a) is followed.
When the g.c.d. is located in the a n position,
all other terms in the first column and in the first
row are reduced to zero by subtracting appropriate multiples of the first row and first column

not thereby increased.


from equation
(Id) by the substitution of the expressions (9) and of
independent parameters for the variables x' for which
the S-values are zero. All possible solutions are then
obtained by permitting all values of /?,<8 t and by
permitting the arbitrary vectors to have components
in the directions of the r t This process is illustrated
by the examples, and it is in this manner that one can
demonstrate that the solutions obtained by different
reduction routines are similar.
The three examples of Tables 2.1.9.4A-C illustrate
generality of the solution

The

different situations

Xj

may be

first

.,

is

S rx/=0

row 1
row 1 row 2
3(row 1) row 3
row 1 row 4

completed,
... .(8)

row 1
row 4 row 2
or row 3 2(row
row 2

arbitrarily chosen.

The

interpreta-

any translation of the

col.
col.

2
2

-1

1)

1)

4
4

and p t

is

No

change

No

change

*)

-2 -1

1-2-3

..-.(9)
lattice

Unit
Matrix

any

integer.

Solution

which
a general solution of the original system can be
obtained, one allots one translation to each of the
equations (8) for which 8* is not unity. These translations are linearly independent in the general case and
are also linearly independent of any variables which
may be left independent by the equation system.
it is

2-2(col.
3-3(col.

a Lattice

System
Matrix

r variables x/. The remaining

x/=p<r t l* t

If

^>^2

in

=0
x$-=0
-^3 ==0
x3 -=0

*)A*3 =

ZiJC^

on the problem in
hand. If one is working in a lattice which is already
determined, these equations mean that a given
variable x/ must be of the form

is

g.c.d.=l

tion of these equations depends

where r f

^Xq't'

Operation

form will always be the same. The matrix (lp) may be


different for different methods of reduction, but any
two solutions so obtained will be equivalent as dis-

8 2 x 2 '=0,

2.1.9.4A

Aj"-"/^

Note that considerable freedom is possible in the


reduction of a given matrix, and the process is considerably shortened if one can choose the appropriate
column or row to exhibit the required g.c.d. as rapidly
as possible. Whatever routine is adopted, the canonical

variables

*}JX"i "t~

routine already established.

cussed below.
When the reduction to canonical form
the equations for the x/ read

arise in the application

System of Equations Valid

X-

Vi'=0,

may

TABLE

After steps 1 and 2 are completed, a sub-matrix


remains of order one less than that of the original
matrix. The g.c.d. of this matrix must now be
exhibited and moved to the leading position by the

and determine the

which

of the routine described above.

respectively.
3.

is

solutions x 5 are then obtained

desirable to find the simplest lattice in

Xi=Q
4x 2 '=0
4x 3 '=0

Xi

=0
x^=p 2r % IA

*i= -/>2 T 2 /2-3/W4

x3 '=/W4

x2 =
*3 =

/W4

/>2 T 2/4

The reader who wishes to understand fully the variety


of solutions presented here should write out and plot
the solutions for all values of p t in the range 0<p { <4.
20

2.1.

TABLE

in

3x 2 =0

a Lattice

+5x 2 +5x 3 +3A; 4 =0


2x x + x 2 2xz 6x 4 ==0
3jt 1

No

g.c.d.

change

=l

2-col.

col.

-2

2
6

row
1

1)

10
10
10

-2--6

-7

5(row 1) row

No

2
1

7
3

1--7

7
1

3-

first

row

-13

g.c.d.=l

-2

-7

change

10
10
10
10
1

No

change
Rearrange
columns

-1

2
6

row 1 row 4

Reduce
2-2(col.
g.c.d.=2

4(row l)+row

4
col.

Interchange col.
and col. 2

-1

row 2
2(row 2)+ row
row 3

Unit
Matrix

System
Matrix

Operations

4
2
2

a Lattice

+ x 2 + x 3 +2x 4 =0
x 1 +4x 2 + 7*3+ 9x 4 =0

row 1+row 2

in

2jc x

Unit
Matrix

=l

2.1.9.4C

System of Equations Valid

4*3=0

System
Matrix

Operations

g.c.d.

TABLE

2.1.9.4B

System of Equations Valid

2^=0

ALGEBRA

1-2-2-1

10

row 2+ row

4
4

2-col. 3

1--7

change

row 3 7(row
row 4 8(row

-13

col.

No

-4

4
4

-1

3-2(col. 2)

10
1-2-16

56--21

No

change

2
12

-6

-2

0-1

1-215

0-1-3

4+3(col. 3)

Solution

*'=0
2x 2 '=0
12x 3

'

=0

* x '=0
x 2 =p 2T2 /2
x3 '=p 3rj\2

0-3 1
2-3
1

7--21

col.

^i=3/7 2 t 2 /2-/7 3t3 /2

1-218
0-3-8
12 3

x2 =
+/V3/3
x3 =-p 2 r 2 /2+p 3T3 /4

Note that the obvious solution in terms of three


and has been replaced by a less
obvious and equally general solution in terms of two
translations. The equally obvious solution in terms of
a single translation is obtained by setting p 2 =0.

Solution

translations contains

x=0

^'=0

X 2 '=0

*i= pr/7 3a

X 2 '=0
X 3 '=prjl
X4 =

X 2 =pr/7+8a

7x 3 '=0

X 4 '=oc
21

'

<x

7-3

0-1

-1

5
1

12

2)

change

-col. 3-3(col. 4)

col.

No

g.c.d.=7

row 3+2(row

2)

Reduce second row


and also subtract
row 3 from row 4

-2

56--21
56--21

2)

JC 3

= 3/>r/7 8a

X 4 =2/7r/7+3a

2.1.

An

ALGEBRA

alternative reduction of this system gives the

provided that

solution

JAo

"

X*>

x 1 =2p Tp3a.'
X2 =
8a'
X 3 = 5p'r/l-Soc'
X i =-p'r/l+3a'
The

x x +x 2 +x3 =0
jX-^
X 2 Xo U
===

These equations have a

two solutions are equivalent may


be demonstrated by setting .'=<x+pr/7 and p=p
fact that these

2.

x2

x2

X2
x2

Xi

if

distance table

x3

Single Variable

....(1)

Ax

is

calculated

from
)//'(x

-...(3)

difficult to calculate.

X3 X2

Xi
xx 3

X2

The expression

x3

Xi

x1

,,

x2

x 2

X%

"^3 ==

set

result of equation (4) is

Xq r== U

from rewriting

and lead to the same homometric pair for

Then,

if

X2
*1

(4)

as the rule of false

method of

iteration,

the formf
(5)

Xp+i=<Kx p )

....(6)

be a better approximation than x P provided that


\<f>'(x)\<l in the neighbourhood of the desired root.
There are usually several ways in which (5) can be

all integral

(1).

For variations on the methods which we have included and for a detailed discussion of their accuracy,
reference must be made to [24], [25] and [26].

x3
-X!

It is difficult

Xi-x3

.X"i

will

Example 2. In a second case for four points the basic


table can be rearranged in the form
x2 x3
x2

x p is an approximate root of (5), xP+1 given by

written from

Xi

(1) in

*=#*)

of solutions equivalent to

non-zero values of p. This can easily be verified by


substitution in the two distance tables above.

known

third approach, called the

results

X 1 = -2if7T/13, x 2 = 5pr/\3, x 3 =pr/\3

-x

rise to

position or regula falsi.

2x 2x 2 +x 3 =0
These equations have a

)]

an improved root provided x t and


x are close to each other and to the root. It is most
effective when/^j) and/(x ) are of opposite sign. The

J.V3

^--^*2

2*X-y ~r

xl x

A*= -/(*o)(*i-*o)/[/(*i)-/(*
This will give

between the entries of the second table as existed


between the corresponding entries of the first. This
leads to four equations (one redundant) as follows:

X^

/(*i)-/(
~ *o)

l-*!)/^

to obtain

exists

X-^'tX^

can be modified by setting

(3)

(*i>*o)

X3-X1

and therefore an arrangement homometric with the


first, provided that the same difference relationship

-Xo

for the solution of the equation

This method of improving a root is known as the


Newton- Raphson method. It is most effective when
It should be avoided if f'(x ) is
|/'(*o)| is large.

x 2 -x 3

A*=-/(x

These distances can be rearranged to form the second

Xi~x 2

10.

f(x +Ax)f(x )+f'(x )Ax


.... (2)
Thus, if x is an approximate value of a solution to (1),
then x 1 =x +Ax is an improved value of this solution

x s Xi~xs x x 3

/(*)=0

x3
X 3 X-t
x 3 x2

X^

^3=^2^2/4

depends on the location of an approximation x to a


root and on the improvement of that approximation
by means of the first two terms of the Taylor expansion

i.e.

The general method

Example 1. The following table represents the


vector distances between four atoms of equal weight
in terms of their co-ordinates with respect to one of
*!

*2=/W4,

Transcendental Equations

2.1.10.

structures.

X]_

of solutions equivalent to

and to the same homometric pair of structures for


p x p 2 both odd. All other cases lead to identical pairs.

Non-homogeneous systems of equations can also


be analysed for solutions valid in a lattice by similar
techniques. The column matrix for the constant terms
must then be carried and subjected to row operations
as in Tables 2.1.9.3 as well as the unit matrix.
Examples of the application of these methods to
crystallography can be obtained from the theory of

them,

set

=
*i -7W4-/W4,

'.

homometric

X% 0X3 == U

X-^~\-

the

22

down

The more general form

basis of

x 3 -x x

to lay

an

more

can also be used as the


but the one given in the text is

<f>i(x)=<f> 2 (x)

iterative procedure,

usual.

a routine for the solution

2.1.

ALGEBRA

of a transcendental equation or for the selection of


method to be used. If the function and its derivative are both easily computed, the Newton-Raphson
method is probably the most profitable in general,

provided /'(x) is not too small. Otherwise an iterative


process is probably the best attack, but then the selection of the form for (5) is a matter for trial and error
and/or for the experience of the computer.

the

TABLE
Example of

Compute

the solution of the equation


sin

Using

(7)

sin

+Ax

is

-x

(8)

x -\)

In solving this equation eight-place trigonometric


argument in radians were used. As initial
value we assume x= 1-732, obtained from the solution

x x=0

o COS
"7-=2

of the approximate equation

(x-x 3/3 !)/x-=0,

X 1

ax

The approximation routine


sin

COS X

2 sin

-0-1605
-0-3376
-0-31912269
-0-31902237

0-9870
0-9412

0-94771328
0-94774705
0-94774706

1-89549414
1-89549412

(2 sin

(2 cos

df

1-8956

a possible solution, x

tables with

/=2

1-9152

is

if

Ax=-

the half-value breadth of the one-dimensional

1-732

when x

interference function.

Consider

(3),

a better solution

x
i.e.

2.1.10.1A

Newton-Raphson Method

the

2 cos

The solution
1-895494 is clearly accurate to six decimal places.
error, since linear interpolation was used on a three-place argument.
above table should be 26 instead of

The two

.... (9)

then as follows

x 1

Ax

-1-3210
-1-6752
-1-63824538
-1-63804474

+0-2420
-0-0328
-0-00017344
-0-00000004
0-00000000

x=

is

x 2 =3

i.e.

+0-1832

-00196
-0-00010586
-0-00000002

additional places

Correctly, the last

two

may

be in

digits in the

12.

TABLE

2.1.10.1B

Example of the Rule of False Position

We therefore

Consider the equation

c
(sin x x cos x)=3

s.

x3

x 4 -28x 2 + 140=0

(10)

solve

to find the approximate solution

involved in finding the half-value breadth for the


diffraction function for a sphere.

x=2-55

An approximate solution can be obtained by expansion in series,


6

Since the solution

i.e.

ly3 Ix
x L\

x3 x 5 x7 \
3!

5!

V.)

XI/ 1
1

x 2 x* x 6 \l
4!

6!/

x
x*
=2--+
2

140

2-5

/6=0

(11)

This equation could be solved by the Newton-Raphson


method, but it is perhaps simpler to use the rule of
false position.
The successive approximations can
then be tabulated as follows

2!'

remote from x=0, we write (10)

/(x)=sinx xcosx

_
5

is

form

2!

in the

COS X

sin

x 3/6

/(*)

Ax

Xq
Xj

2-49

-0-8011
-0-7951

0-5985
0-6065

2-6042
2-5730

-0-0030
+0-0133

-0-0018

*0
*1

2-4982
2-4983

-0-800065
-0-800125

0-599913
0-599833

2-598546
2-598858

+0-00008938
-0-00007271

+0-000055

*0
*1

2-498255
2-498256

-0-80009806
-0-80009866

0-59986923
0-59986843

2-59871734
2-59872046

+0-00000086
-0-00000075

+0-00000053

Final value x=2-4982555

23

ALGEBRA

2.1.

TABLE
1.

Iteration

Consider x 2 =a.

Square Roots.

2.1.10.2. Simultaneous Equations in Several


Variables

2.1.10.1C

Examples of the Method of

Suppose that fi(x,y)=Q and f2 (x,y)=0 are to be


and that we have an approximate solution x ,y Then clearly an improved solution

This equation

satisfied simultaneously,

form

suggests iteration in the

x +Ax,y +Ay

is

obtained

if

the equations

*o

but this relation


|<'(*)|

=1

at

Newton and

f1 (x y )+^Ax+^Ay=0
ox
oy

non-convergent, since
however, we follow

clearly

is

the solution.

If,

d)

write

f (x y )+^Ax+^Ay=0
ox
oy
2

*! =

^ + 3

...(12)

are satisfied, the derivatives being calculated numeri-

the iteration process will converge. Note that the


number of correct digits doubles (approximately) at

each

approximate solution x ,y
This is the
counterpart of the Newton-Raphson method for two
variables. It can be extended to any number of
variables in an obvious manner.
In two variables the rule of false position takes the
cally for the

step.

Calculation of

-\/tt

{nine decimal places)

form

By slide rule \/tt= 1 -772=x Using (12) by machine


we get
*!= 1-772453909
x 2 = 1-772453851 (correct to 9 places)
.

Higher Integral Roots. The solution of x"=a


similarly obtained by iteration of the expression
2.

Ax
fi(x yo)+ [fi(xiyo)-fi(xQyo)]
(*i-*o)

+ [fi(x

n-l

^0

Oi-.yo)

is

A(x y )+ [fiix^-Mxoyo)]

Ax
x

(2)

Ay

+ [/2 (*oJ i)-/2(*o} o)];

we

=o

)]

.(13)

In determining the extrema of >>=sin x/x

=0

O'i-J'o)

find

and can be extended to any number of variables.

dyx cos x sin x


x%

dx

and we

Ay
yi)-fi(x y

(*!

Xi=- (n-l)x +3.

TABLE

desire solutions of the equation

2.1.10.2

Solution of Simultaneous Transcendental Equations

x=tan x

(14)

which suggest an iteration procedure.

Consider the two-parameter, one-dimensional

However,

dif-

problem in which the third and the fifth


orders are both missing experimentally. The structure

fraction

(tan x)=sec 2

x,

which

is

always greater than unity,

so that the iteration will not converge. If


the equation in the form

we

factors are written

rewrite

f(3)=2{0-39 cos

_1

we note

that

x=tan x
(15)
d
(tan- 1 x)=l/(l+x*) and we can expect

From

4-7124
4-5033
4-4939
4-493433
4-493411
4-493409

78
77
77
77
77

]l

1-3'

78-02

28-8'

77-48

27-29'

77-4548
77-4535
77-4534
77-4534

27-2075'

27-2039'
77 27-2036'

180+tan- 1

equation

(1)

we may

2tt-3;c 2

}=0

27t5jc 2 }=0

.(3a)
.(3*)

write

67r(0-39) sin 2tt3x 1 Ax 1

+ 6tt(0-60)

sin 27r3;t 2A;t 2 =iF(3)

10t7(0-24) sin 2tt5jc 1 Ax 1

+ 10tt(0-40)

sin 2-n5x 2 Ax 2

= |F(5)

.... (4a)

.... (46)

clear that equation (3d) has solutions at


+1)/12; x 2 =(2Ar 2 +l)/12; and along sinuous
curves through these points in the general direction
of the x x axis. Equation (3b) has solutions at
and along curves
jc 2 =(2/ 2 +1)/20;
jCl =(2/ 1 +l)/20;
joining these points, again in the general direction of
the x axis. We can sketch plots of these curves by
noting that for x 1 =2& 1 /12=fc 1 /6, equation (3a) has
solutions where cos 2tt3jc 2 =-(- 1)^0-39/0-60. Also
that equation (3b) has solutions for a: 1 =/ 1 /10 where
It

tan~

cos

F(5)=2{0-24 cos 2tt5x 1 +0-40 cos

convergence for large x. The non-zero solutions of


(14) are clearly near (2k+ 1)tt/2. For the solution near
377-/2 the iteration procedure is as follows (using tables
with argument in degrees and minutes):

2tt3a: 1 +0-60

is

a: 1 =(2A: 1

;c

258-02
257-48

257-4548
257-4535
257-4534

24

ALGEBRA

2.1.

00

00
o

3 3

Tj-

5
5
Q
Ci

co

mX

fc

<N

tN

o
u

-H

rt

*n

co

oo
oo
n

6
o
o

fS

co

ST
H

He)

<

CO
CO
O
CO
tN

CO
ON
CN
N

a
a>

T*

Tf

S
4>

5 w>
a S
.BO

S
as
u

^H
CTV

m
00
<N

VO
CO
0

8 VO

HJ
V0
>n
N

Tt
00

*-

<N
Ov
<N

<n
00
M

tN
<n

CO
s 3

t--

r~

o
o

oo
ON

ON
>o

08

S3

CO

<o

t=

<N

(/J

CO

CO

o
c

Sos

rt

rll

,1,

vb

CO
ON

TJ-

CO

/1

<n

CO

.s

.s

"cO

*CO

w
><
<r>

o\

o
00

6
*1|

o
6

V)

o
<n
CN
6

o
>n
t

CO

oo

m OO

ON

oo

r-

r~-

ON

r>

0\

CO
CO

5
fl

co

ON

CO

G
V
co

<

o
o
>n
<N

00

<N

s
<N

<N
0\
CO
N

00
o\
CO
*N

OO

o
m
o

25

t-

H rt
S s

9
O
<u
a

>n
<N
>n
1

ft cr

wo

CO

V)

W
d
PQ

<n

"3

H
1H
iH
s

Ov
ON

o
o

v\>

<N

CO

CO

o
w

^r
<u
a
p

VO
O

>n
t
VO

er

_
o
8

a
o

ON
oo

oo
00
fS

O VO

8 8

VO
r~

2.1.

ALGEBRA

Rough sketches indiaddition to the obvious solution at


*i=*2=2 there are three other solutions in the range
0<*i, -v 2 <l. The first of these near x^O-050,
x 2 =0-250, is refined as shown in the table on page 25.
In this calculation an extra place is carried in the
x x ,x 2 values to give greater accuracy after multiplicacos27r5.Y 2 =-(-iy>0-24/0-40.

cate

that

two numbers a and b, substituted for x in the


polynomial/^), give results with contrary signs, an

(b) If

in

lies

same

real roots
give results with the

root or an even
them.

number of real

no

sign, either

roots

lies

For

derivatives.

example to

details, reference is

made

for

[21].

set of functions called Sturm's functions can be


calculated which permit the exact location of all
real roots of a polynomial and the determination

(d)

it is clear that a solution x =0-068, x =0-240 is correct


x
2
to three places in decimal fractions of the cell dimen-

of their multiplicity. Discussion of these functions


given in [18], [21], [24] and [26]; a useful routine

is

sions. The reader who wishes may find two other


roots by taking as initial values x^O-150, x =0-050,
2
and also x^O-250 and x 2 =0-050. All roots are, of
course, repeated according to the symmetry of

for their calculation

2.

(3).

is

given in

[18].

1 1 .3.
Special Equations
The quadratic equation

ax 2 +2bx+c=0
2.1.11.

real

between

locate the
roots in terms of the changes of sign of f(x) and of

its

Section 8.3. The coefficients of the determinant of


equations (4) are then entered in the appropriate
column, and the solutions of equations (4) are calculated by the methods of 2.1.9.3 (page 17). In this case

between them; and

The theorems of Fourier and Budan

(c)

by the order numbers. The sine and cosine values


are read from three-figure tables such as those in
tion

expressions

odd number of
if they

Polynomial Equations

(2)

has the two solutions

methods which have been devised for the


of transcendental equations can also be
applied to the solution of polynomial equations, but
the latter have a number of special properties, and in
consequence special methods which can be applied to
All the

x=[-bV(b 2 -ac)]/a

....(3)

solution

If the coefficients are all real, there are

real solutions when b 2 -ac>0; two equal real solutions


when b 2 ac=0; and two conjugate complex solutions
when b 2 ac<0.
The cubic equation

their solution.

2.1.11.1.

ax z + 3bx 2 +3cx+d=0

General Res ults


is

The equation
f(x)=a x"+a 1 x n ~ 1 +.

.+a n . 1 x+a n =0

when we
in

Some of the

will

tion

results given

assume
H=sh h and

three

complex numbers; otherwise

+3Hy+G=Q

a, b, c,

it

may

be best to expand the equation into simultaneous


equations with real coefficients for the real and
imaginary parts of the unknown.

1 1 .2.

Location of Roots

The following theorems


the equation

is

in

serve to locate the roots of

Rule of Signs. No equation can have


more positive roots than there are changes in sign
from + to and from to + in the sequence of
coefficients a a x
., a n off(x).
No equation can have more negative roots than
there are changes in sign in the sequence of coefficients of the function f(x).
.

.(5)

(6a)

....(6b)
....(6c)

and use the notation


g=\G\. The
are summarized in Table

called a reciprocal equation of the first class,

(la)

and one

which

Ob)

called a reciprocal equation of the second class. If a


is a root of a reciprocal equation, 1/a is also a root.

(a) Descartes'

all real

a m =-a n -m

(1).
1

G=sg g, where h=\H\ and

a m =a n . m
2.

trigonometric functions and of hyperbolic functions


and are limited in accuracy by that of the available
tables. Solutions obtained by these methods can be
refined by the methods of 2.1.10.1 (p. 22) or by
Horner's method (2.1.11.4, p. 28).
Any equation of the form (1) in which

be valid for complex coefficients if careful attenis paid to the proper interpretation of the alge-

braic operations for

of interest
These solutions require the use of tables of

cases

2.1.11.3.

H=(ac-b 2)/a 2
G=(a 2 d-3abc+2b*)/a 3

which

We

below

x=y-b/a

setting

obtain

and

the coefficients a t are rational or rationally dependent,


the roots are either rational or occur in conjugate
irrational pairs (A y/B, A and B rational).
If the coefficients are complex, the roots will in

.... (4)

reduced to standard form by dividing the coefficients

by a and by
... .(1)

has n roots. If the coefficients a t are all real, the roots


are either real or occur in conjugate complex pairs. If

general be complex.

two unequal

is

Any reciprocal equation of the first class of odd


degree has one root x= l, and consequently a factor
(x+ 1) can be removed from the equation. Any reciprocal equation of the second class and odd degree
has x= 1 as a root, and a factor (x 1) can be removed.

26

2.1.

ALGEBRA

Any

reciprocal equation of the second class and even


degree has the two roots jc= 1 and the factor (x 2 1).
The result in each of these three cases is a reciprocal
equation of the first class of even degree, which is thus
the standard form for reciprocal equations, i.e.
anx<2m +a 1 x 2m 1 +
+a mx m +. .+a x x+ao =0 .(8a)

which the algorithm tells us that the numerical value


of the coefficient of a given term is obtained from the
sum of that immediately above and that two above
and one to the left (a Knight's move, neglecting signs).
The signs alternate in a given equation and propagate
vertically. The use of the substitutions (8/) leads to an
equation of degree m in Z. From the m roots Z of
this equation, one obtains the 2m roots of the standard equation (8a) by the solution of the quadratic
in

This

may be

written in the

a*Vm +a x Vm _ x +
+a m . 1 V1 +a m =0
p
p
which
Vv =x +l/x (p>0)

in

form

VP+1 ^VV Z-VV ^


where
Z=x+ \jx
The algebraic form for each Vv is as
F1= Z
F2 =Z 2 -2
F3 =Z3 -3Z
F4 =Z 4 -4Z 2 +2
V5 =Z 5 -5Z 3 +5Z
F6 =Z 6 -6Z 4 +9Z 2 -2

.(Sb)

x 2 -ZiX+l=0

.(8c)

and

that

.(Sd)

x^[Z V(Z
i

.(Se)

When

follows

..(8g;cf. 8e)

to say

is

Z,

is

values for

2
i

-4)]

....(8h)

applied directly will give two


which will of course be reciprocals of each
real, (Sh)

When

Z* is complex, the expression under the


root will also be complex, and must be so treated in
extracting the root. Thus (8h) will apparently lead to
four roots for (Sg), which is, of course, illusory. They
will consist of two equal pairs, and only two different
roots will be obtained.
other.

(8/)

TABLE

2.1.11.3

Solution of the Cubic y 3 +3Hy+G=0

Notation: h=\H\; g=\G\;

Equation

H=sh h; G=sgg
Roots

Conditions

I.

s
y +3hy+sg=0

sinh 39=g/2h 3' 2

II.

3
y -3hy+sg g=0

2
3
3
g >4h cosh 39=gj2h

III.

3
y -3hy+sg g=0

2
3
3
g <4h cos 39=g/2h

'

'

2sg\/h sinh

6; sg \/h(sinh

2sg y/h cosh

6; s g ^h(cosh

2sg \/h cos

9; s g \/h(cos

0i\/3 cosh
6i\/3 sinh

9\/3

6)

9)

sin 9)

V3 = 1-7320508
Special Cases

G 2 +4H 3 >0. One real, two conjugate complex


G 2 +4H 3 =0; G 2 =-4tf3 Three real roots, two
G 2 =4i/ 3 =0. Three equal real roots [v=0].
G 2 +4H 3 <0. Three unequal real roots (III).
.

Example. Consider the cubic

III).

(I or II).
equal [-2sVh, sg ^h, sg ^/h\.

roots

We

then have cos 30=1/3, i.e. 30=70-52 (using


and 0=23-51. We then have

5-place tables)

6x 3 -45x 2 +108x-82=0

Here -b/a=5/2, and Horner's scheme


p. 28,
is

cos 0=0-91699
sin

(2.1.11.4,

0=0-39890

^=-0-91699

r=5J2, h=y) for the reduction to standard form

j 2 =0-11304

written

v 3 =0-80396

-45
-30
-15

+ 108
33

-82

V3 sin 0=0-69092
y/h=l/2
X!=l-58301
x 2 =2-61304
jc 3 =3-30396

x=j;+5/2

The accuracy to be obtained by this method depends


on the accuracy of the tables which are used. Reference
to the more exact solution of this equation (Table

(5/2

4-1/2

-9/2

2.1.11.4B) indicates that the above solution

so that the reduced cubic

far as
is

it is

is

exact as

given.

After the solution of the standard equation (6a) has


been completed, the solution of the original equation
(5a) is of course obtained by substitution of the y

y -(3/4)y+(l/\2)=Q
with g=l/12; A=l/4; sg =+l; and g 2/4h 3 =l/9 (Type

solutions in (5b).

27

2.1.

ALGEBRA

Horner's Reduction for a Polynomial


Equation
2.1.11.4.

If

TABLE

Use of Horner's Method

we know an approximate

root r for equation (1)


we can improve this approximation by calculating the
function /(/+ h) as a polynomial in h giving an equation in h which can be solved for its smallest root.
The process for calculating the coefficients of powers
of h in f(r+h) from the corresponding coefficients of

powers of x

/(x)=6x 3 -45x 2 +108x-82=0


and the

derivative of f(x),

clearly a root near to (and greater than)

exhibited in Table 2.1.1 1.4A. It can readily be


down for any other degree by following a

root

is

make

-45

similar scheme.

known

-82

39

69

-13

more

illustrated

-39

69

33

-33

36

Table 2.1.1 1.4B. When the Horner reduction is


completed to the accuracy desired, the remaining portion of the equation can be solved for other roots of

Comment

is

made on some

.... (2)

1.

the substitution

108

in

the equation.

.(1)

We

use

x=l+h 1

as follows:

written

precisely an approximately

Atx=0,/(x) = -82 and /'(*)= 108. At x=l these functions are -13 and +36 respectively. Thus there is
Horner's reduction to

in locating

i.e.

f'(x)=lSx 2 -90x+ 108

been schematized by Horner


Horner's scheme for the quintic

The use of Horner's reduction

Consider the cubic

f(x)=a Q x 5 +a 1 x 4 +a 2 x 3 +a 3 x 2 +a i x+a 5 =0
is

in the Solution of

Polynomial Equation

in f(x) has

(see [23], [25]).

2.1.11.4B

practical

(1

points in the course of the example of Table 2.1.1 1.4B.

-27

TABLE

and the equation for h 1


2.1.11.4A

6/i 1

Horner's Reduction

which

<*2

<*i

ra

rb x

rb 2

rb 3

rb t

^1 = ^0 + 1

b 2 =rb 1 +a 2

b3

b.

b5

rc x

rc 2

rz

ra
c 1 -=ra

+b 1

is

-27/j 1 2 +36/? 1 -13=0

(3a)

be rewritten
36/* 1 =13+27/* 1 2 -6/i 1 3

f(x)=a x 5 +a 1 x 4 +a 2 x 3 +a 3 x 2 +a i x+a 5
t*l

may

....(3b)

approximation is h x = 13/36=0-36, and this


will clearly be low. It is possible at this stage to make
successive approximations to solve (3b), but experience
indicates that it is perhaps more profitable to guess
and to continue the Horner reduction of equation (3d),
since the convergence of (3b) may be very slow at early

c 2 =rc 1 +b 2

first

stages.

We shall make this guess as h =Q-A-\-h


We must here make some sort of decision as
1

2.

Note.
ra

rd,

rd2

to the accuracy to which calculations will be carried

dr

d2

d3

out. We have here quite arbitrarily decided that this


equation shall be satisfied to six decimal places. The
question of accuracy of solution is discussed in [22]
and [24] but these discussions are very complicated,
and in general much must be left to the instinct of the
computer in relation to the problems which he has
under consideration. When once such a decision is
made, approximations short of this accuracy should
not be made, since they may lead to difficulties.
The reduction of the roots by 0-4 is then

re.

fx

f(r+h)=a h 6 +f1 h*+e 2 h 3 +dah i +cMb 5


Note.

In desk machine calculation by Horner's


entries which need be written are

method the only


aQ

ax

a2

a3

a4

a5

bx

b2

b3

b4

b5

dx

d2

ex

e2

-27

36

d3

-13

-9-84

10-464

-24-6

26-16

-2-536

2-4

-8-88

-22-2

17-28

2-4

(r

(0-4

2-4

-19-8

fx

and the equation for

All other entries in the above table can be handled in


the machine.

)t

2 is

6h 2 3 - 19-8/z 2 2 +17-28/z 2 --2-536=0


28

(4)

..

2.1.

The approximate

ALGEBRA

of this equation, i.e.


we have underestimated h v We also note that h 2 is probably low,
since the term in h 2 2 has the same sign as the constant.
We therefore choose h 2 =0-l5+h z Note that we now
omit the intermediate step in each Horner reduction,
as can always be done on a calculating machine, and
write simply
/i

solution

2 =2-536/17-28=0-146,

-19-8
-18-9
-18-0
-17-1

We

14-445

For

generally see [21].

it is

approximation

/z

3 ^0-0314.

profitable to consider the equation


.(5*)

I.

11-745

16-908
16-716

11-203944
10-669032

-0-36925
-0-010724

satisfy the

Between the elements of the group there is


uniquely denned a method of connection called
multiplication.
Under multiplication, any two
elements A (called the pre-factor) and B (called the
post-factor) define a third element of the group C,
called the product,

form

17-1

which

following four group postulates:

II.

(0-032

III.

16-524

i.e.

AB=C.

The associative law must hold


i.e. A(BC)=(AB)C.
There

for multiplication,

one and only one element, called the


such that for any other eleof the group AE=EA=A.

exists

identity element, E,

and the equation for

/j 4

ment

becomes

- 16-524V+ 10-669032// 4 -0-010724=0

(6)

for a given element A there exists one and only


one element B=A~ X such that AB=BA=E.

i.e.

now

It is

important to note that

Group

2.

The commutative law need not hold

multiplication has no necessary connection


with arithmetical or algebraic multiplication.
in

group

the product AB (i.e. the operation B followed by the operation A) is not necessarily equal to BA (i.e. the operation A followed by
multiplication,

x=l+/i 1 +/i 2 +/i3+/i 4 =l+0-4+0-15+0-032


+0-001006=1-583006

We now verify the whole calculation

IV. Every element of the group has a unique reciprocal,

very clearly possible to obtain a solution to


(6) which is accurate to the limits we have set. The
first approximation leads to /i 4 =0-001005, and if we
take into account the term in /i 4 2 we obtain the
slightly better value with 6 in the last digit. We thus
obtain the root as
It is

consists of a set of mathematical objects,

called the elements of the group,

approximation into the right-hand


side of (5b) and recalculate h 3 we find /z 3 ^0-0329; this
s
is clearly high, from the sign of the h 3
term. We
assume h 3 =0-032+h i and the next Horner approxima-

Group Postulates

A group

If we insert the first

6/i 4

Groups

2.1.12.1.

.(5a)

11-745/j,=0-36925+17-1/?, 2

tion takes the

background of Section 2.1.11


For numerical methods see [18],

[22]-[26].

- 17-1V+ 1 1 -745/1,-0-36925=0

this stage

[26].

theoretical

2.1.12.

first

and

[24], [25]

(0-15

11-745

From this we obtain as

Method

This method, which depends on forming the equation whose roots are successively higher binary powers
of the roots of the original equation, serves to locate
all the roots of a given equation. It is not possible to
give a full account of this method in the space available in these tables. Reference is therefore made to

thus obtain
6/i 3

At

-2-536
-0-36925

17-28

Graeffe's Root-squaring

2.1.11.5.

indicates that

by the Horner

i.e.

the operation B).

reduction
3.

45
35-501964
26-003928

108
51-800178
10-635804

-82

(1-583006

-0-000007

16-505892

2.1.12.2. Definitions

which indicates that the correct root

is

probably

closer to 1-583007.

The equation which remains,

.... (7)

2.

abstract group

is

concerned only with the

rela-

from

their

group for which the commutative law

(i.e.

AB=BA)

can, after h 5 is divided out, be used to find the other


roots of the equation under consideration. In this
case we have to solve a quadratic; in other cases we
start again

An

tionships of a set of operations as apart


nature.

i.e.

6h 5 3 - 16-505892V+ 10-635804/i 5 =0

may have to

follows from I that the product of an element


with itself (i.e. AA=A 2) must also be an element of
the group.

It

holds for

all

elements

is

said

to

be

Abelian.
3.

on a Horner reduction for the

A group which contains n elements is said to be of


order n.

smallest root.

infinite.

29

The order of a group may be

finite

or

2.1.

4.

If

among

the n elements of a group

it is

possible to

elements which themselves


satisfy the group postulates, these elements form a
sub-group of* the original group. Every sub-group
must contain the identity element. The order m of
a sub-group must be a factor of the order n of the
group which contains it.
5.

If r is the smallest integer for

called the order of the element X,

4.

There is, of course, only one crystallographic group


of order unity, i.e. 1.

5.

The
1,

three crystallographic groups of order two, i.e.


m, are simply isomorphous with the cyclic

2,

abstract group of order two.

The group

6.

group

which
=E, r is
and the r elements

in

which case the group

is called a
a (cyclic) sub-group
of the group containing the element.

itself,

cyclic group, or the period

6.

is

AB=C

A2
A

A- 1

A-

group

1
1

The

-1

-1

2
...(3)
1

-1

is clearly an infinite group which


isomorphous with the group (1).
(iii)

is

multiply

The crystallographic three-dimensional point

groups (Vol. I, 3.6)_which are simply isomorphous


with (1) are 4 and 4, which have group tables
4-1

4-1

2
4

4-1

4-1

2
(4)

and
1

Results and Examples of Group Theory

cyclic

This

always a cyclic group.

4-1

4-1

4-1

(5)

which the operations are represented by powers


of their Hermann-Mauguin symbols.

in

t The use of the term isomorphous in group theory should not


be confused with the use of the same term in crystallography.

the identity operation E.


3.

(1).

The group of all

4-1

For every prime number p there is one and only one


group of order p and that is the cyclic group of
order p, and the only sub-group of such a group is

..(2)
1

reads

about the diagonal.

2.

group

tive

of the first row (post-factor). The order of the


elements (other than identity) in the first column is
not necessarily dependent on that in the first row.
It is, however, usual to write the inverse of an
element in the first column in the position corresponding to the element in the first row. In this
way the identity always appears along the diagonal
of the table and the table is always anti-symmetric

is

abstract

integers (positive and negaand zero) under addition modulo 4 (2.1.5,


p. 7) as group multiplication operation. The identity
operation is 0, and the group multiplication table
(ii)

(pre-factor) with the corresponding entry

For every order n there

this

The identity operation is, of course, the number 1.


The group (2) is simply isomorphous with the

properties of the elements of a group are most


conveniently represented by a group multiplication
table. In such a table the elements of the group are
listed in the top row (led by the identity) and in this
position are considered as post-factors. In the first
column (with the identity in common with the first
row) the elements are represented and considered
as pre-factors. An entry of the table is then the
product of the corresponding entry in the first

1.

...(1)

A
1

The

2.1.12.3.

A- 1
A2

-1

If to every element of an abstract group there


corresponds a member of a set of concrete mathematical objects (such as numbers, matrices or
geometrical operations) in such a way that the
concrete objects form a group isomorphous with
the abstract group, then the concrete group is said
to form a representation^ of the abstract group.

column

by

groups are said to be multiply isomorphous.

8.

A2
A

A- 1

typified

is

as follows

(i) The group associated with the symbol / under


algebraic multiplication which has the table

... of G' so that if


then A'B'=C for every
product. If several elements of one group correspond to a single element of the second, then the

7.

is

include

groups G and G' are said to be simply isomorphous^ if to each element A, B, C,


of G there
corresponds one and only one element A', B', C",
.

which

Groups isomorphous with

Two

table for the cyclic groups

that of order four,

2
r
~\ r =Eform the period of X. The
X,
...
period of any element of a finite group is either the
,

ALGEBRA

find a subset of

groups are Abelian.

For discussion of the theory of representations

[30].

30

see [28]

and

2.1.

7.

There

ALGEBRA

is a second abstract group of order four,


represented by the table

ABC

A
B
C

C
B

B
A

11.

(to
(6)

tables are respectively:

2/m

222

2--

2-22

-2--2

--2
-2-

--2
-22--

2--

while

BA=3, and

that

3A=B while A3 =C.

This abstract group has three crystallographic


representations: 2/m, 222, and mm2, for which the

AB=3~ 1

for example, that

12.

The group tables for all the crystallographic groups


have not been included in the present edition of
these tables. To facilitate the construction of such
a table by the reader for any group in which he may
have interest, the table for the cubic point group 23
is constructed in detail in Table 2.1.12.3.
The
matrix representations for the group operations
have been used to facilitate this process.
With the aid of this table we can now give a
detailed analysis of group 23. It is of order twelve,
with three sub-groups of order two and four subgroups of order three. The operators 2 commute
with one another but not with the operators 3, nor
do the latter commute with one another.

An additional group of great importance to crystallography

is

the

translation

group.

The

lattice

translations (in three dimensions)

mw2

m
m

/w

#i

is

the zero vector as identity operation.


Some sub-groups of the translation group of
interest are constructed as follows.

indicated by the dots, which locate the


respect to the

Hermann-Mauguin symbols with


axes with which they

may have been

coefficients

values, positive, negative

In this group and in its representations there are


three sub-groups of order two which are independent, as

which the

n t assume all integral


and zero, and the vectors
a{ are non-coplanar) form an infinite group under
the group operation of vector addition and with
(in

(a)

arbitrarily

Any

three non-coplanar translations selected

from the group,

for the sake of simplicity in the tables of Vol. I

qia!+q 2 a 2 +q 3a 3

(Table 3.6.2), in which only one sub-group 2 has


been indicated instead of the three which do occur.
8.

The only crystallographic group of order three


the cyclic group 3.

9.

The

r^^r^+rsUs
generate a translation group which is a subgroup of the original translation group. The
determinant

is

three crystallographic point groups 3, 6 and 6


are simply isomorphous with the cyclic group of

Pi Pi Ps

Z>= Ql

order six and as such contain one sub-group of


order two (T, 2 and
respectively) and one subgroup of order three (in all cases the point group 3).

rx

10.

non-cyclic crystallographic point groups


of order six, 32 and 3m, are simply isomorphous
and have the common group table:
1

3- 1

3" 1

3" 1

C
A
B

B
C
A

CAB

<?2

q%

r 2 r*

has an integral value which is the ratio of the


volume of the primitive cell of the sub-group to
that of the original translation group.
If
D=\, the sub-group is the group itself. If
D= (>1), the sub-group is a superlattice of

The two

i.e.

Such distinctions have been omitted

associated.

the original translation lattice.

determines the relative "hand" of the two


primitive triplets. It is positive if they are both
of the same hand and negative if they are of

3- 1

3
3-i

3- 1

different
(b)

In this table the symbols A, B and C, which are


elements of order two, stand for the three twofold
axes in 32 or for the three planes in 3m. The group
has one sub-group of order three and three sub-

groups of order two.


This group is important in group theory in that
it is the non-Abelian group of
lowest order. Note,

Any

hands

Vol.

I,

sign of

2).

p 1 a 1 +p^ i +p^a s selected from


the group generates a one-dimensional translation group or row (cf. Vol. I, 2) which is a subgroup of the original group. If the coefficients
Pi are prime numbers or are relatively prime to
one another, then the row is a primitive row of
translation

the original

lattice. If not,

row of some
31

(cf.

The

the

row is a primitive

superlattice of the original lattice.

ALGEBRA

2.1.

(c)

Any two

non-collinear translations,

tions generate primitive

i.e.

lattice

Pi"i+P2.a 2 +p 3a 3

and

if in

^ll+^22+^33

P1P2

generate a two-dimensional translation group


or net which is a sub-group of the original

?1?2

have no

P2P3
PiPz
#2?3
?1?3
factor except unity, the net

common

translation group. If both of the above transla-

36

3- I

^ -1

3C

-1

"-1

3a

36

3b

3C

3a
3C

3a

36

3- L

--1

--1

--1

3C

- 1

3C

--1

-1

3- I

-1

3C

3a

3a
3

3c

36

36

2a
2b

2C

3a"

" 1

1 -1
Jb

3- 1

2b

3C

3b

2a

3C

36

3
3c
3

2a

26

2C

3a

36

2b
3- 1
3c 1
J
3a 1
J
1 -1

2a

2C

3b

3a

3C

2b
1

2C
2a

2a
2C

2a
2C
26

2b

3C

--1

3"-1

3- 1
36

J6

3a

36

-1

3C

" 1

-1

2b
2C
2a

3a"

3- I

"-1

36

"-1

3C

--1

--1

3- 1

Notation (continued)

The symbol 2 a
tion

-1

3} c

2C

Notation
(a)

_1

2C
26

2.1.12.3

Construction of Group Multiplication Table for the Point Group 23


"-1
--1
3- 1
26
2C
3
3a
3b
3C
3&
3C
"-1
-1
1
32C
2b
3
3b
36
3C
3a
3a--1
-1
L
3"
1
2a
3b
3a
3C
3
3C
3a
--1
--1
-1
2a
1
3C
3
3b
3C
3b
3a
3a"

2a

is

(Continued on page 33)

TABLE

2a
26
2C
3- 1
-1

rows of the original

addition the three determinants

and

it

"0

represents the 2 axis in the a direchas the matrix representation


0"

"1

TOO

3 C =2 C 3^

^32,

Axis [ITT]
T

etc.

J)

and we have 2 a 2 b =2 c
(b)

The symbol

|"0

3C

From

3 a3b

(d)

derive

many

other

32 C 2 6 3=32 6 2 3=3 C ^3 C
~2 a 3 3 _ 2 b =2 a 2 6 =2 etc.
C

c,

that the axis for positive rotation 3 a

is [TlT],

generated by 2 6 from [111].


The operation 2 6 does not occur in the definition
of 3 a in terms of 3 either as pre-multiplier or postThis latter
However, 3 a =2 6 32 6 x
multiplier.
result is related to the theory of the "transforms"
X
of an operation Q by the operation R, i.e. RQR~
where R is any one of the operations of the group.
Such transforms are involved in the theory of
"classes," a branch of group theory which is
beyond the scope of these notes. For references
i.e.

of course,
0"

"0

Note

we can

by

3a3b~

is,

these key results

results, typified

"0

^2 h 3"

1
1

3 represents a positive rotation about

_1

2C ^

etc.

the axis [111] and has the pre-factor matrix representation (see 2.4.7.3, p. 63):

Its inverse 3

" 1 =3- 1

1
1

the axis which

is

(c)

The symbol 3<=2 f 3 and the symbol

3f

_1 =3 -1

2i,

and

the construction of the table then follows directly

from the following key


"0

s2

results

1*

=32,

see

Axis [TlT]
T
3
-'a

- 1 =3~ 1

2 =
**o

(e)

a3-

-32 a

Axis [111]

[30].

in the Hermann-Mauguin notation (Vol.


Section 3.3, Table 3.3.2) for the group 23 a set of
twofold axes in the primary directions and a set of
threefold axes in the secondary directions is implied. In Table 2.1.12.3 the symbol 23 does not
occur, but 2 a 3 implies the operation of the axis 3
in the [111] direction followed by a rotation 2

Note that

about the a direction. The equation 2 a 3=32 c does


not imply that the space group 23 is equivalent to
the space group 32

and

I,

3 h =2 h 3=

[4], [29]

-23-

TOO
32

2.1.

ALGEBRA

a primitive net of the original lattice. If these


conditions are not satisfied, the net is a primitive net of some superlattice of the original

lational properties of the

2.1.12.4.

in the

The nature of the above discussion is illustrated by


consideration of the general point position for all space
groups which are isomorphous with the point group
222 (Table 2.1.12.4). The equivalent positions for this
point group are xyz, xyz, xyz, xyz. The equivalent
positions for all the space groups are strictly analogous

lattice.

In the space groups, the translation group


always a sub-group.

symmetry element

space group.

is

Space Groups

with these positions, the co-ordinates being modified


only by the displacements of the axis sets with respect
to the origin chosen for a given space group and by the
screw components of the axes in question. Each displacement of I translation of the axis from the origin
adds I translation to the corresponding co-ordinate,
and each screw component adds itself to the corresponding co-ordinate.
This discussion is somewhat trivial, since it is clear

Space groups in the abstract sense are infinite


groups. Each space group of a given crystal class is
multiply isomorphous with the point group associated
with that class. In this isomorphism all the lattice
translations are associated with the identity operation
of the point group; all the centres of symmetry (if any)
in space are associated with the single centre (if

any) in the point group; and all parallel planes of


symmetry, rotation axes, or inversion axes, of a
given orientation are associated with corresponding

choice of the

planes, rotation or inversion axes of the point group


in corresponding orientation, irrespective of the trans-

arrangement of the space-group tables of Vol.


of many earlier space-group tables.

that

TABLE

it

is

just such considerations

which led to the

Hermann-Mauguin symbols and

to the
I

and

2.1.12.4

Analysis of General Positions for Space Groups Isomorphous with the Point Group
222

number

Space

Symmetry Elements and Co-ordinates

Group
2--

P222

xyz

xyz

uOO
2

P222 1

xyz

22

xyz

OvO

xyz

P2 1 2 1 2

xyz

2i

x, y,

\-z

P2 1 2 1 2 1

xyz

2i

2i

x,y,

%+z

OOw
\+x, \-y, z

2i

\-x, \+ y> z

xyz

OOw

ivO

xyz

00h>

wOO
3

Lattice Translations

\+x, i-y, 2

2i

x,

xyz

x, y,

h+y, \-z

2,

2-x,

y,

\+z

u\0
5

C222 x

xyz

\-z

wOO
6

C222

xyz

xyz

wOO
7

F222

xyz

7222

xyz

xyz

xyz

wOO
9

72 1 2 1 2 1

x,y,i+z
(000; ||0)+

xyz

OvO

wOO
8

2X
00h>

xyz

OOw

2
OvO

xyz

xyz

xyz

(000;0H;i0|;iJ0)+

OOw

OvO

xyz

OOw
(000; if)+

xyz

2i

l+x, \-y, 2

2i

x,

Ovi

i+y, \-z

2X

\0w

33

2~x,y,%+z

2.1.

by no means

It is

ALGEBRA
symmetry Fmmm and Immm
For example, the general positions of

give distance sets with

considerations

trivial that similar

can greatly facilitate extensions of previous tabulations,


as indicated by the example of the next Section.

respectively.

Fmmm

be occupied four times with exactly the


for F222 as for P222. These will now
be 32-fold positions instead of 8-fold, so that there
will be in all 128 general vectors. Similarly, there will
be two sets of 64 internal distances, one from each of
the sets x 1 y 1 z 1 and x 2 y 2 z 2 Note that there are then
256 vectors within the F-cell, i.e. 4x8 2 Thus, in this
normalization of the vector set each primitive cell of
the centred cell is treated separately in forming the
will

same parameters

Group Considerations and the


Derivation of Vector Distance Sets

2.1.12.5.

In connection with the interpretation of the \F\ 2


series

it

often desirable to calculate the vector

is

distance set for a given set of points which possess the

symmetry of a given space group. To

clarify the pro-

we shall calculate in detail the vectors drawn


from the points equivalent to x 2 y 2 z 2 in the space
group P222 to the points equivalent to x x y x z x This
cedure

vector

calculation

is

as follows

x x y xz x
x 2 y 2Z 2

x \x 2 y x y 2

x 2y 2z 2

set.

Reference to Table 2.1.12.4 will indicate directly


the form for the vector distances for any other space

x x y xz x

XJiZi

x xy xz x

Xi-X 2 ,y x +y 2 ,Z x +Z 2

x x +x 2 y x -y 2 z x +z 2

x x +x 2 ,y x +y 2 ,z x -z 2

x x -x 2 y x +y 2 z x +z 2

x x x 2 y x y 2

z x z 2

Xj+x 2 ,y x +y 2 ,z x -z 2

x x +x 2 y x -y 2 z x +z 2

x 2 y 2z 2

x x -\-x 2 y x

z x -\-z 2

x x +x 2 y x +y2> z i~ z 2

x x x 2 y x y 2 z x z 2

x x x 2 y x +yg, z x -\-z 2

x 2 y 2z 2

X x -\-X 2 Vj+^j z \~ z 2

x x +x 2 y x -y 2 z x +z 2

x x x 2 y x +y 2 z x +z 2

x x x 2 y x y%,

z x z 2

2,

If now we remember that the space group of the


vector distance set will be Pmmm, it is clear that the
thirty-two vectors joining x x y x z x anil its equivalents

group of the

Pmmm

(w):

2x x

(y)

2x x

There

is

a similar

set

x 2 y 2z 2

positions

special

2x x 2y x 0;
,

\,

will

\+2y x 2z x \+2x x
,

follows
1.

Form
set

2.

the group table for the point group and

its

of equivalent points.

Locate the simplest space counterpart of each


operation of the point group.

2y x 2z x

tances of the set


It

0,

the

0. 0, 0;

0,

2y x 2^;
,

2y x 2z x
2x x 0, 2z x

0,

2z x 2x x 0, 2z x 2x x 0, 2z x
2y x 0; 2x~x 2y~x 0; 2x[, 2y x 0; 2x x 2y~x

0,

have parameters

have parameters
%, 2z x etc.
Thus the procedure for determining the vector
distances for any space group may be summarized as

while

3.

2y x 2z x

will

>

4(a): 000
(): 0,

Pmmm

equivalent points of

z x z 2

x x x 2 y x y 2 z x z 2 2 +x x x 2 f +yi+y2> ^i+ z 2
*i+* 2 71+^2, ^i-^ 2 H*i+*2> i+^i-j^ *i+^ 2

x x x 2 y x 2 z x z 2
x x x 2 y x +y%, z x +z 2
x x +x 2 y x y2> z x +z 2
x x +x 2 y x +y2t z x~ z %
It is clear now that it would only have been necessary
to write down the first column of the distance table
and that that could have been done by inspection.
Setting x 2 =x x etc., we see that the distances between
the equivalent points of x x y xz x are, in terms of the
;

For example, for P2 X 2 X 2 the

class.

general positions of

with x 2 y 2 z 2 and its equivalents will be expressed in


terms of the 8-fold general position 8(a) of the space
group Pmmm. This will be occupied four times with
the four sets of parameters
,

Write down the vector components in terms of the


general and special positions of the Laue space
group.

As a final example to indicate the application of


these rules, Table 2.1.12.5 summarizes the discussion

of points for the internal dis-

for the space group

P2 X 3

(cf.

Table

2.1.12.3).

There

are 12 different sets of parameters for the general


position of the Laue group Pm3, i.e. 288 general vectors.
These degenerate as indicated to the 144 special vectors

should be pointed out here in caution that some

"special positions" are required to describe distance


sets which are not in fact symmetrical special positions

between equivalent atoms.

of the tables of Vol. I.


After this discussion of the space group P222, the
form taken by the distance sets of the remaining space
groups of this class is quite clear. F222 and 7222 will
in the sense

For references

in connection with Section 2.1.12

generally, see [27]-[30]

on quantum mechanics
34

also [4] and many textbooks


for discussion of group theory.

ALGEBRA

2.1.

TABLE 2.1.12.5
Analysis of Co-ordinates and Vector Distances for the Space Group

Operation

Axis

Location

3- 1

(20.
3a"

1 I

3rx

I I

3c-

(2i) c
1
1

I T
I I

y x -y 2
y x -x 2
y x -z 2

4+*i-* 2 i+yi+y*, z x +z 2
%+x x -z 2 %+yi+%2> z x +y 2
Hx t +y 2 yi+z 2 l+zx-xi

l+y> \-z
h+x, \~y
$+y, \-z, x

x x +x 2 \+y x -y 2 %+z x +z 2
x x +z 2 i+yi-x 2 i+^i+^2
h+x x -y 2 %+yi+z 2 z x +x 2

4*o
4*o

\-x, y, ^+z
*-z, x, \+y
?> i+z, \~x

*+*!+* y\+y%, Hz x -z 2
i+xi+z* yi+x 2 i+z x -y 2
xi+y 2 Hyi-z 2 4+*i+* 2

0**
0*1
J

x,

to*

Z,

(2,)

36

3C

Pm3

4+*, l-y, 2
4+z, i-x, y
\-y, z, \+x

J
1

Special Vectors

Pw3:24(/)

x x -y*

General Vectors

x,y,z
z,x,y
y,z,x

Co-ordinates

*o
J

P2 X 3

xi-x %
x x -z 2

z x -z 2
z x -y 2
z x -x 2

12(a)
)

24(1)

x-y, y-z, z-x

\2(k)

24(/)

%+x+y, y+z, \+z-x

12(k)

\,

24(/)

%+x-y, i+y+z, z+x

12(/c)

*,

24(/)

x+y, h+y-z, $+z+x

35

4+2j, 2z

*+2z, 2x

4+2*, 2y

2.2.

Trigonometry and Geometry


The functions tan

Trigonometric and Hyperbolic

2.2.1. Properties of

Definitions

2.2.1.1.

x, cot x, sec x, cosec

are defined

by the equations

Functions

x=

tan

The two fundamental trigonometric


defined by the series
x* x a x'
ix

quantities are

tan

cot

x=

sin x/cos

(5)

The hyperbolic functions

=(e -e- ix)

x cosec x=cos x

sin

sinh

sec

x= 1

(6)

x and cosh x

are

defined by the two series

(1)

2i

and
cos *=!--+--- +

The

x x
*=*+-+-+-+

K*

cosh

X* X* X*
*=!+-+-+-+

=K**+e-*)....(8)

X2

sinh

jc

-v*"

-v-4

(e

.-*

+e -.-*)

....(2)

e-*)....(7)

and

definitions of these functions in terms of the

ratios of the sides of a right-angled triangle are

A=a/c
cos A=b/c
sin

and

where the the notation

is

These functions do not have a simple geometric

....(3)

cance.
(4)

(C

that of Fig. 2.2.1.1

is

They

signifi-

are related to the trigonometric functions

by the relations

ix= i sinh x

sin

(9)

right angle).

cos ix= cosh

(10)

with similar definitions for functions tanh x, coth x,


sech x, cosech x. Although little further use of hyperbolic functions will be made in these tables, it is
worthy of note that, to every relation between trigonometric functions presented in subsequent Sections,
there is a corresponding relation between hyperbolic
functions which can be established with the aid of (9)

and

(10).

As a

direct consequence of the definitions there

result the following

fundamental relationships:

sin 2

Fig. 2.2.1.1

x+
2

cosec jc=

The

definitions (1)

and

(2) are equivalent respectively

to (3) and (4) when the variable


of the corresponding angle.

cos

tan

(2n+l)irA

(4n+l)^A

A
A
T
T cot A

A
cos A

cos

sin

tan

x= 1 +

cot

....(11)

....(12)

tan x

(13)

The periodicity of sin A, cos A, and tan A

2n-7TA

sin

sec

x is the radian measure

x=l

eos 2

sin

.4

is

as follows:

(4n+3)^A

A
A
tan A
sin

cos

=F

cos
sin

A
A

cot/i

Special values for these functions are given in the table below:
j

sin*

cos*

tanx

77

7T

77

577

7T

12

12

V(3)-l

V2

V3

V0)+1
2V2

2V2

V(3)+l

V3

V2

V(3)-l

2V2

V3

2+V3

2V2

2-V3

V3
3

36

CO

TRIGONOMETRY AND GEOMETRY

2.2.

Functions of Multiple Angles

2.2.1.2.

(7)

The

half-angle formulae are important special cases


of multiple-angle formulae.

(2)

sin ,4/2= V{(1- cos A)/2}.


cosA/2=^{(\ + cosA)/2}.

(3)

tan,4/2=V{(l-cos,4)/(l+cos,4)}

(7)

=(1-

cos ,4)/sin

A=

()

(9)

sin ,4/(1

sin

(4)

nA+i

2,4=2

sin

sin

3A=(4

cos 2
3
(6) sin 4,4= (8 cos
sin

(5)

=(4

cos (-,4+7*+ C)+ cos (A-B+C)


cos (A+B-C).
(10) 4 cos A cos 7* sin C= sin (,4+7*+C)

+
(11)

+
+

cos A.

A-l)

sin

,4=(3-4

A-4 cos ,4)

sin

sin 2

A)

sin A.

(7)

sin

(8)

sin

6,4=(32 cos 5 ,4-32 cos 3

sin 2

A+16

,4.

A+6 cos ,4)

sin

(7)

(2)
(3)

AS

5,4=16 cos 5 ,4-20 cos 3 ,4+5 cos A


=(1-12 sin 2 ,4+16 sin 4 A) cos A.
(13) cos 6,4=32 cos 6 ,4-48 cos 4 A+ 18 cos 2 ,4-1
= 1-18 sin 2 ,4+48 sin 4 ,4-32 sin 6 A.
(12) cos

(16)
(77)
(75)
(19)

(21)

,4= 1+ cos

(5)

A+5 cos 3,4+

cos

(7)
5,4.

,4=10+15 cos 2,4+6 cos 4A+ cos 6A.


,4= 1- cos 2,4.

(22) 16 sin

(25) 32 sin 6

,4=10

sin

A+

C=-

cos 7*+ cos

A- 5 sin 3,4+

sin 5,4.
6/4.

Miscellaneous Formulae

sin 2

Addition Formulae and Product


(2)

sin 2

B=

cos 2

A-

sin 2

B=

B-

cos 2
sin

cos 2

(A+B)

(4)

e.g.

w=
=

may

sin

sin

C
f

Note by General Editor. There

Volume I.
sin A + sin

B+

sin

C+

sin

a misprint on page 360 of

is

(/4+5-C)
,

=4 sin

consequence of the addition formulae, we


have the product formulae
(tf)

(A-B).

cos (,4+7*) cos (A-B).

(x+iy)= sin x cos iy+ cos x sin y>


x cosh v+/ cos ;c sinh v.
cos h>= cos (x+iy)= cos x cos iy sin x sin y;
= cos x cosh >> sin x sinh 7.

of angles,

(5)

sin

Trigonometric functions of a complex variable


be expanded as follows

A cos B cos A sin B.


A cos 5+ sin ,4 sin B.

cos

sin(,4+7*+C)=sin,4 cosTicos C+cos,4 sinTicos


+ cos A cos B sin C- sin A sin B sin C.
cos (,4+7*+C)=cos A cos 7? cos C-cos ,4 sin B sin
- sin A cos 5 sin C- sin A sin 5 cos C.

A-

(3) sin

As

cos (,4+7*+C)

+4 cos \(A+B) cos |(7*+C) cos \(C+A).


- cos ,4+ cos 5+ cosC= cos (A+B+C)
+4 sin l(A+B) cos l(B+C) sin \(C+A).

Successive applications of the above formulae permit


the development of addition formulae for any number

(4)

sin

additional formulae of special interest for the


reduction of structure factors are given in Vol. I, page
360. f The following formulae may also be useful.

4,4.

Formulae

(3)

C=sin (A+B+C)
%(B+C) sin \(C+A).

sin

A+ sin B+ sin C=- sin (A+B+C)


+4 cos \(A+B) sin k(B+C) cos \(C+A).

2.2.1.5.

(7)

(2) cos (,47*)=

B+

\(A+B)

Some

,4=10-15 cos 2,4+6 cos 4,4- cos

(7) sin (,4 7*)= sin

sin

sin

sin

cos

(6)

2,4.

A= 3 cos A+ cos 3 A.
A= 3+4 cos 2A+ cos 4,4.
,4=10 cos

A+

+4

sin 3

2.2.1.3.

sin

(4)

are useful special cases of the Fourier

,4= 3 sin A- sin 3,4.


8 sin 4 ,4= 3-4 cos 2A+ cos

(20)

Sums of Trigonometric Functions


A sin 7*= 2 sin \(AB) cos \(A+B).
cos A+ cos 7*=2 cos i(A+B) cos %(A-B).
cos A- cos 7*= -2 sin \(A+B) sin \(A~B).
sin

powers of the trigonometric functions:

2 cos 2
4 cos 3
8 cos 4
16 cos 5
32 cos 6
2 sin 2

(14)

sin

The formulae for sums of three and more trigonometric functions are more complicated than those for
two, and many forms may be derived from the addition
formulae. Typical examples are:

= 1-8 sin 2 ,4+8 sin 4 A.

(75)

(A+B+C)
(A-B+C)

sin

2.2.1.4.

=(6 sin ,4-32 sin ,4+32 sin A) cos ,4.


cos 2,4=cos 2 ,4-sin 2 ,4=2 cos 2 ,4-1 = 1-2 sin 2 A.
(10) cos 3,4=4 cos 3 A-3 cos ,4=(l-4 sin 2 A) cos ,4.
(77) cos 4,4=8 cos 4
cos 2 A+l

The following

sin

B sin C=-

(-,4+5+ C)+
(A+B-C).

(9)

series for

sin

,4

sin

sin (,4-7*+ C)

formulae for the addition of more than three angles.


sin

sin 4 ,4) sin

(-A+B+Q+
(A+B-C).

Similar formulae for the products of more than three


trigonometric functions can be developed from the

,4-8 sin 3 A) cos ,4.


5.4=(16 cos 4 ,4-12 cos 2 A+l)

sin
sin

4 sin

nA= (cos A+i sin A) n

sin

=(5-20

2 sin ,4 sin 5= cos (A-B)- cos (,4+T*).


4 cos ,4 cos 7* cos C= cos (,4+72+C)
+ cos (-A+B+Q+ cos (,4-7*+ C)
+ cos(,4+7*-C).
4 sin ,4 sin B cos C=- cos (A+B+C)

+
-

cos A).

The general expansions for sin nA and cos nA are


given by Bromwich [14], Chapter IX. They can be
calculated from the binomial expansion
cos

direct

,,,

should be

2 sin A cos 7*= sin (A-B)+ sin (,4+T*).


2 cos ,4 cos 7*= cos (A-B)+ cos (,4+T*).

The

correct formula

formulae.

37

was applied

4 sin

A+B
C-A
C-B
r sin r
sin r

A+B
-

cos

C-A
C-B

- cos
-

in simplifying structure-factor

xx

2.2.

TRIGONOMETRY AND GEOMETRY

Approximations for Trigonometric


Functions

2.2.1.6.

Addition of further terms to the denning series for


the trigonometric functions will, of course, give increased accuracy of approximation, but this procedure
has great disadvantages from a practical point of view,
since these series give high accuracy near x=0 and
concentrate their largest errors near the end of the
range in which they are used. If an approximation is
required over a definite range, between A and A+a,it
is more efficient to use a series such as

It is often necessary to replace one trigonometric


function by another or by an algebraic expression in a

range in which both have approximately the same


value. Frequently used approximate relations (valid
for small x) are, in order of decreasing range
(7) sin

(2)

x^x

/6.

cosx^l x 2 /2.

(3) sin

x&x.

(4)

tanx*x.

(5)

tan x<* sin x.

Least Squares Approximations

2.2.1.6.1.

cos (A+x)<*CQ

Table 2.2.1.6A indicates the ranges in which these


denned accuracy limits.

in

relations hold within

+C x+C x
1

....(1)

which the constants are chosen to give the best fit for
by least squares methods (see Section

the given range

TABLE

2.2.1.6A

Ranges for Approximations for Trigonometric Functions

The

both the approximation and the funcnumber of decimal


places the specified difference may occur for lower
values of x. The entry in column 1 gives the angle in
degrees (to two decimal places) corresponding to
x radians, while the entries in columns 2, 3, 5, 6 and 7
give the values to 5 decimal places of the trigonometric
functions and their approximations at the critical
values of x.

columns 8-12 indicate the


decimal places) for which
the exact values of the function and of the approximation agree to less than one unit in the specified decimal
place. Thus {3} in column 11 for x=0-143 indicates
tan x-x=0- 143983-0- 143000=0-000983, i.e. less than
one unit in the third place. It is then implied by the
table that for x=0-144, tan x-x=0- 145004-0- 144000
=0-001004 is greater than or equal to one unit in the
integers in braces in

largest value of

Degrees

/6

third place.

sinx

tanx

l-x 2 /2

cosx

3-32

05797

05797

058

05807

99832

99832

3-78

06595

06595

066

06610

99782

4-81

08390

084
125

14251

143

08420
12566
14398

99647

12467

8-19

08390
12467
14251

99782
99647
99220

10-37

18001

18001

181

18300

98362

98366

12-66

21920

21921

221

22467

97558

97568

15-41

26577

269

27568

96382

96404

30125
38204

306

31592

22-46

26576
30122
38196

392

41339

95318
92317

95355
92415

22-57

38381

38389

394

92338

40126

40136

413

91472

91592

32-49

53662

53710

567

83926

36-15

58913

58995

631

80092

84352
80744

37-53

60816

60916

655

41574
43820
63674
73065
76812

92238

23-66

-78549

79305

40-22

64434

64575

702

84571

75360

48-87
59-70
72-25
95-45

74956

75326

853

1-15

63620

76355
65773

85344
92681
99532

86341

1-042

1-71

95240
99547

1-261

3-12

45712
20494

50449
30486

1-666

-10-47

7-16

17-53

99219
98978

If

tion are rounded to the specified

(to three

sin

10

COS

x-x 3 /6 *d-x 2 /2

sin

#x

38

tan x
*X

tanx
<=

sinx
{4}

{4}
{4}

{3}

98979

-38778 09506

12

11

{3}

{3}
{4}

{2}
{2}
{2}

{3}

{4}
{1}
{1}

{3}

{2}
{1}

{2}
{1}
{1}

2.2.

TRIGONOMETRY AND GEOMETRY

page 92). The constants are solutions of the


normal equations
2.6.6.4,

2.2.1.6.2.

and the total squared departure over the range


given by

In making rough sketches on squared paper it is


useful to know that in many cases a simple rational
fraction will give a close approximation to the tangent
of an angle which occurs frequently. For example, in
drawing hexagonal nets on squared paper one may
use the ratios 7/4, 12/7, 19/11 as tangents of angles
which lie within 15' of 60. For the tetrahedral angle

-'0^0~l"-'l^l

+ ^2^'2 =,'0

J% ^

~t"

~f"

^3

^1

'i

^ 2 = "^
is

2,

(109 28') the fractions 14/5, 17/6, 20/7, 23/8, 25/9,


31/11 give tangent approximations which are within
20' of the correct angle. For the half-tetrahedral angle

-(2)
a

where

A~

the useful approximations to the tangent are 7/5, 10/7,


17/12, all of which are within 20' of the correct angle.

cos 2 (^4+x)f/x,

a
7n

Approximations for Sketching

= x"^, and /=

pc"cos 04+x>/;c.

Plane Trigonometry

2.2.2.

Notation
and angles of a plane triangle are given by
the notation of Fig. 2.2.2.1. The perimeter 2s=a+b+c,
the area of the triangle is S. The centre of the inscribed
circle (radius r) lies on the intersection of the bisectors
of the vertex angles and is always inside the triangle.
The centre of the circumscribed circle (radius R) lies
on the intersection of the perpendicular bisectors of
2.2.2.1.

The

It is difficult to estimate the maximum departure of


such an approximation, but the mean squared error is
of course given by EJI =E2 /a. An example of the use
of a series of the type (1) in machine computation of
cosines for structure factors is given in Table 2.2.1.6B.

TABLE

sides

the sides. It
obtuse.

2.2.1.6B

lies

outside the triangle if one of the angles

is

Series for Linear Interpolation for Cosine

The cosine of the argument x (quadbe approximated by the series

Explanation.
rants)

is

to

cos -nxl2= CQ + Cj\xA

The range

is divided into 20 sub-ranges above and


below the values ,4=0-05 (2r+l) for r=0, 1,
., 9.
The greatest departure of the rounded-up approximation is one unit in the third place. With obvious
modifications the same numbers enter into the cal.

culation of
sin

ttx^Sq+S^x-AI

Fig. 2.2.2.1

Q
A

0-05

0-15
0-25

0-35
0-45
0-55

0-65
0-75
0-85
0-95

2.2.2.2.

Basic Formulae

(/) a/sin

C
*-o

(2)

x>A

x<A

0-9974
0-9729
0-9244
0-8531
0-7608

-0-1846
-0-4263
-0-6573
-0-8726
-1-0661

0-0617
0-3064
0-5436
0-7674
0-9723

0-6498
0-5228
0-3829
0-2336
0-0785

-1-2334
-1-3703
-1-4735
-1-5404
-1-5694

(3)

and Properties

A=b/sin B=cf sin C=2R.

a 2 =b 2 +c 2 -2bc cos
A+B+C=tt.

A,

etc.

A plane triangle is determined uniquely by


sides,

(ii)

two angles and one

side,

(iii)

two

(i)

three

sides

and

the included angle. There are two solutions in general

two

and one non-included angle are given.


two angles are given, there are infinitely
many similar triangles which have these angles, and
in them any two of the sides are determined in terms
if (iv)

sides

If (v) three or

1-1533

of the third.

1-3059

Any

1-4263

triangle

1-5116

two

three lengths can


if,

and only

if,

form the

the

sides of

sum of the

a plane

lengths of any

sides is greater than that of the third.


All problems connected with the complete solution
of a plane triangle can be solved in terms of (/), (2),

1-5597

39

'

2.2.

TRIGONOMETRY AND GEOMETRY

and (3) above. In special cases, however, there are


countless other derivative results of plane trigonometry
which will lead to an answer more rapidly than do
these formulae.

in spherical trigonometry

Polar Triangles

2.2.3.3.

S=\bc

(/)

sin A, etc.

S 2 =s(s-a)(s-b)(s-c).
S=\a 2 sin B sin C/sin A,

(2)
(3)

(4)

S=abc/4R.

(5)

S=rs.

(6) sin

Poles of the great circles which form the sides of the


spherical triangle ABC define the vertices of the polar
triangle A'B'C. A' is chosen as that pole of the great
circle BC which lies on the same side of it as does A,

Special Properties of the Plane Triangle

2.2.2.3.

and a similar convention is adopted in the choice of


B' and C".
The following relations then hold:

etc.

(7) If
is

A/2=(s-b)(s-c)/bc,

etc.

(2)

(7)

cos A/2=s(s-a)/bc,

(8)

r=(s-a) tan \A,

etc.

A'B'C is the polar triangle of ABC, the converse


also true.

A=7T-a', B=7T-b', C=tt-c'.


A' = TTa, B' = 7Tb, C'=TTC.

etc.

Right-angled Spherical Triangles

2.2.3.4.

Regular Convex Polygons, n

2.2.2.4.

R= radius

of circumscribed

r= radius of inscribed

Sides

There are ten formulae connecting the sides a, b, c


and the angles A, B of a triangle in which the angle C
is a right angle which may be derived from the basic
relations 2.2.3.2(7)-(5). These are:
(1) cos c= cos a cos b.

circle.

circle.

Angle subtended at centre by one side=27r/.


Exterior angle between sides=7r+27r/.
Interior angle between sides=7r 2-n/n.
Length of sides=L=27? sin n/n.
Radius of inscribed circle=r=R cos n/n.
Area of polygon=nrL/2=$nR 2 sin 2ir/n.
Perimeter =2i? sin tt/k.

(2)

2.2.3.1.

c=

cot

cot B.

(8)

a= sin c sin A.
sin b= sin c sin B.
tan a= tan c cos B.
tan b= tan c cos A.
tan a= sin b tan A.
tan b= sin a tan B.

(9)

cos

(4)
(5)

(6)

Trigonometry

Notation

(10) cos

In a spherical triangle the sides are great circles


surface of a sphere (radius R). The measures of

B=
A

cos b sin A.
cos a sin B.

All of these formulae can be remembered by means of


the diagram of Fig. 2.2.3.4(1) and the mnemonic

on the

the sides a, b, c are the angles subtended by the corresponding great circle at the centre of the sphere. The

known

as Napier's Rules.

The

circle is divided into

shown, and the unique radius is


labelled C (=90). The remaining five sides and angles
are placed round the circle in order, the complements
five parts

angles A, B,
are the angles between the planes
(passing through the centre of the sphere) which contain the sides of the spherical triangle.

cos

(3) sin

(7)

2.2.3. Spherical

can be solved by means of

the above fundamental formulae.

by

radii as

common

convention to consider only those


sides and angles are less than
rr.
The properties of all more general spherical triangles can be deduced from these.
It is

spherical triangles

2.2.3.2.
(j\

whose

Basic Formulae

sm

-A

sin

sin

a=

cos b cos

(2) cos

sin 2?_sin

A=

c+

sin

B cos C+

(3)

cos

(4)

tt<A+B+C<3tt.

cos

sin c

b sin c cos A,
sin

etc.

B sin C cos a,

etc.

spherical triangle is determined uniquely by (i)


three sides, (ii) three angles, (iii) two sides and their

included angle, and (iv) one side and the two adjacent
angles. There may be two solutions if (v) two sides and
one non-included angle are given, or if (vi) two angles
and one non-included side are given.
As in the case of plane trigonometry, all problems

Fig. 2.2.3.4(1)

40

2.2.

TRIGONOMETRY AND GEOMETRY

of the side and angles not adjacent to C being taken.


Napier's Rules then may be remembered as:

middle equals tAngents AdjAcent.


middle equals cOsines Opposite.

(a) sin

(b) sin

As

~ A =tan
)

-c
)

tan b '

*'

e tan * == tan c cos


*

b, i.e.

cos

c=

cos a cos b

is a right angle there are again ten


between the remaining sides and angles,
which may be obtained by considering the polar
triangle of that triangle used in deriving (1)-(10) above
and by dropping the primes.

If the side c

C= -

cos

l.

(1)

relations

(77) cos

sides and a
Thus, the solid angle subtended by
the whole sphere at the centre is 720 spherical degrees.
The ratio of the spherical degree to the steradian is
the same as the ratio of the angular degree to the
angular radian, i.e. 47r/720=27r/360=7r/l80.

vertex angle of

(6)

cos a cos

sin

two equal right-angled

triangle having

for example

sin

point is 4tt. The spherical degree is defined as the solid


angle subtended at the centre of a sphere by a spherical

The spherical excess


of a spherical triangle is
defined as the difference between the sum of the angles
of the spherical triangle and two right angles.
The area 27 of any spherical triangle in spherical
measure
measure.

A cos B.

is

equal to the spherical excess in angular

We have the three fundamental results


E=A+B+C-n
.-..(I)
Z=E
....(2)
S=ZR*=ER*

C=- cot a cot b.


sin A= sin C sin a.

(12) cos
(13)

the surface area of the spherical triangle in


square measure and all spherical and angular measures
are in radians.

B= sin C sin b.
A= tan C cos b.
tan i?=- tan C cos a.
tan A= sinB tan a.
tan B= sin ^4 tan b.
cos Z>= cos B sin a.

(14) sin

(15) tan

(16)
(77)
(75)
(19)

(20) cos

These

a=

cos

,4

....(3)

S is

where

Textbooks on spherical trigonometry, crystal measurement, spherical astronomy and navigation carry
formulae which may be of interest.
text specially
adapted to those familiar with crystallographic
techniques is given as reference [31].

sin .

of course, be written down directly


from Napier's Rules after substituting the polar angles
in the diagram of Fig. 2.2.3.4(1) or, alternatively, by
using the diagram of Fig. 2.2.3.4(2).
results can,

2.2.4.

Plane Analytic Geometry

The

results of this section apply to Cartesian coordinates only, except where noted. The results for
oblique systems are best expressed in vector or tensor
notation (see Section 2.4, page 52).

2.2.4.1.

Straight Line

(a) Intercept

Equation

x/a+y/b=l
where

-...(1)

b are the intercepts on the x and y axes


respectively. Valid also for oblique axes.
(b)

a,

Slope and Intercept Equation

y=qx+b

....(2)

where q= -b/a is the tangent of the angle which the line


makes with the axis of x, and b is the intercept on the

axis.

(c)

Perpendicular Equation

lx+my-p=0
l

Solid

+m

=l

(3a)

....(3b)

where p is a positive number equal to the length of the


perpendicular from the origin on to the line, and /
and
are the cosines of the angles which this perpendicular makes with the positive axes of x and

Fig. 2.2.3.4(2)
2.2.3.5.

Angle

The surface area of a sphere of radius R is AttR}.


The unit of solid angle (the solid radian or steradian)

respectively.
(d) Line through

defined as the solid angle subtended at the centre of a


sphere of unit radius by unit area on the surface of the
sphere. Thus, the total solid angle subtended at a
point by any surface which completely encloses that
is

The

Two

straight line

oblique systems

Points

through two points in Cartesian or

is

(x-xi)Kx2-Xi)=(y-yi)/(y2-yi)
41

.... (4)

TRIGONOMETRY AND GEOMETRY

2.2.

General Equation

(e)

The

(h)

general equation for a straight line

Area of a Triangle of Given Vertices

The area A of a

is

Ax+By+C=0

triangle with vertices

A=

This can be reduced to the special forms (l)-(3) above

by the

relations

which follow:

a= - C/A, b= - C/B, q=-A\B


and

if s is

the root

the sign of

is

C in (5)

and the

the sign being chosen to

.... (6)

is

make

.(16)

the area positive.

positive value of

Curves of the Second Degree

2.2.4.2.

taken:

l=-sA/V(A +B ),
m=~sB/V(A
p=sC/V(A 2 +B 2)
2

x^

xxy x l
x 2y 2 \
xsy3 l

....(5)

+B

Any

plane curve of the second degree is a conic


and can be reduced to one of nine standard
forms as indicated in Table 2.2.4.2.

),

section

....(7)

(/) Perpendicular Distance from a Point on to a Line

is

the distance

is

positive

if

P=lx x +my x -p
from the point x xy x

x1 y 1

is

on the

TABLE

....(8)
to the line (3a).

Reduction of General Quadratic

It

side of the line opposite to

a xx xx

-\-a 22

x2

that containing the origin.


(g) Intersection

The two

of Two Lines

S=

j> ),

is

the solution of

a12

022 032

31

011 012

>=

012 022

The co-ordinates

'"

a*

of the centre are given by

Da x = a31a 22 +a32a 12
Da 2 =a31 a12 - Z2a xl

i.e.

two equations are reduced to the form


lx x+m x y~p x =0)
l2 x+m 2 y-p 2 =Q)

The

(18a)

...,(18)

substitution

(3a), i.e.

=W +<x
i

then leads to
.(11)
0ii w;i

+022 M'2

+ 2 0i2W iW2+'S /i)=O


,

(19)

is:

x=(p xm 2 -p 2 m x)/(lx m 2 -l2m x))


The angle

a between the two lines


their normals, which is given by

lx l2

Note.
(15a)

A X B2 ~A 2 BX =Q

(15c)

lx

the two lines are parallel.

in sign
2.2.4.2 (continued).

Case

I.

When

signs are shown, corresponding signs

must be taken throughout. Thus in entry (1) below,


Ax and A 2 must be both plus or both minus and S must
have the opposite sign. In entry (7), Xx and 8 must
have opposite signs. When the two roots are opposite

(15b)

is

usually simpler.

If

+m m =\
m -l m =0

lx l2

but in numerical examples the matrix approach

.(13)

.... (14)

The quadratic terms in (17) or (19) can be reduced


sum of squares by the methods of 2.1.8.6. Literal
methods are given in many texts on analytic geometry,
to a

the angle between

+m m =0

lines are at right angles.

or equivalently
or

is

Reduction to Principal Axes


(l2)

a=lx l2 +m x m 2

cos

TABLE

ax2

Reduction to centre (Z)#0)

which

x =(B1 C2 -B2 Cx)/(A 1 B2 -A 2 B1 )\


y =(A 2 Cx -A x C2 )/(A 1 B2 -A 2 B1)j

Thus if
the two

011

these two equations simultaneously,

the solution

XiX 2 -\-2asiXi-{-2.a2 2 x 2 -{-a$$=\)

31 032 033

A x x+Bx y+Cx =0\


A 2 x+B2 y+C2 =0f

If the

-\-2,a X2

(17)

lines

intersect in the point (x

2.2.4.2

we have

arbitrarily

chosen Xx to be positive.

>#0.

Transform to centre and to principal axes: A 1 ^ 1 2 +A 2 >' 2 2 +5'/D=0


Ai

A2

+
+

+
+

2
3

S
=f

Standard

Form

Special Cases

Conic

X*/A 2 +Y*/B 2 =l

Ellipse

Circle

X*/A*+Y2/B 2 =-l
X2/A 2 -Y2/B 2 =l
X2/A 2 - Y2/B 2 -0

Imaginary ellipse
Hyperbola
Pair of intersecting real

Imaginary

X /A

Pair of imaginary lines

circle

lines
2

+ Y2/B 2 =0

with real intersection


(Continued on next page)

42

TRIGONOMETRY AND GEOMETRY

2.2.

TABLE
Case

II.

D=0;

2.2.4.2 (continued)

A 2 =0.

Transform to principal axes: ^y^+lv^+lv^y^a^-O.


linear term in y t by completing squares: \ 1 z1 2 +2v2 y 2 +8=0.

Remove

"2

#0

#0

Standard

Come

Form

Y 2 =4AX

Remarks

Remove

Parabola

by
7

X =A

X =-A

^0

constant term
of origin

shift

Pair of real parallel


lines

Pair of imaginary
parallel lines

2.2.4.3.

X =0
2

Pair of coincident lines

General Properties of Plane Curves

where p is a positive number equal to the length of the


perpendicular from the origin on to the plane, and
/, m, n are the cosines of the angles which this line
makes with the positive x, y, z axes respectively.

In general, a real straight line intersects a real curve


of the wth degree in n points.
If the equation of the curve is given in the form

Plane through Three Points

(c)

and xQ y be a point on the curve, the tangent to the


curve at jc y will be the line

The equation of

XtyiZi is given

y ~ y _ i dy \

x-x

x y z
xi y x z 1
X 2 y-L Z 2
x3 y$ z3

\dx)

If the equation of the curve

is

expressed in the form

<Kx,y)=0
the equation of the tangent at the point (x

will

the plane through three points

by the determinant

be

*-*> +

^(S)

=0

,(3)

The General Equation

(d)

The general equation


(

for the plane

Ax+By+Cz+D=0

The radius of curvature p of a plane curve is given by

can be reduced to the special forms

(4)
(1)

and

(2)

by the

following relations

a~-DjA,
and
2.2.5. Solid Analytic

Geometry

The results of this section apply in general only to


Cartesian co-ordinates except where noted. The results

(e)

The Plane

(a) Intercept

the sign of

is

a, b, c are the intercepts

respectively.

(b)

D in (4) and the positive value of

P=~lx x -Ymy x +nz x -p


is

....(1)

on the

x, y, z axes
Valid also for oblique axes.

(7)

from the point x x y x z x to the plane (2a).


if the point (x^z^ is on the side of the

the distance

plane opposite to that containing the origin.

(/) Angle between Two Planes

Perpendicular Equation

lx+my+nzp=0
2
2
2
l +m +n =l

(5)

Perpendicular Distance from a Point on to a Plane

It is positive

where

taken

Equation

xja+yjb+zjc=l

l=-sA/V(A 2 +B*+C*), m=-sB/V(A 2 +B*+C*),


n=-sC/V(A 2 +B 2 +C 2 )
and
p~sDJV(A 2 +B 2 +C 2)
....(6)

for oblique systems are best expressed in vector or


tensor notation.

2.2.5.1.

if s is

the root

c= - D/C.

b=-D/B,

The planes
..(2a)

/1

..(2b)

l2

43

x+m j+ z-/7
x+m y+n z-p
1

=0j
=0j

TRIGONOMETRY AND GEOMETRY

2.2.

an angle 6 given by the angle between


outward normals, i.e.

intersect at

The planes

+m m +n n = 1
2

intersect at right angles if


I1

l2+m 1 m2+n 1 n2=0

m nx

where

lx

The
by

shortest distance between the

(9c)

etc.,

The Line

m
m

The specification of a line in three dimensions involves two linear equations, i.e. the equations of any
two planes which intersect in the line (cf. (8) above).
Line through

Two

The condition

(c)

that the

lines

be coplanar

(e)

xiy^i

is

V of a

tetrahedron whose vertices are

given by

xx y x zx

whose direction cosines are proportional


given by

6F=

define a line

v=A 1B2~A 2 B1

x,

2.2.5.3.

....(13)

and one form for the equation of this

x-(B1 D 2 -B2D1)fv y+(A 1 D 2 -A 2 D )/v


1

An

line is

....(20)
1

Surfaces of the Second Degree

analysis of the general equation of the second

degree is given in Table 2.2.5.3, together with the


standard forms for the 16 types of surfaces which can

~-W

ti

....(19)

n2

^2 72 %2
*3 73 Z3
*4 74 *4

....(18)

Volume of a Tetrahedron

The volume

p=C A 2 -C A

then

is

=
l2

.(12)

is

xxx yy x zzx

v are in fact the direction

The General Equation for a Line

^=BX C2 B2 CX

=0

and the equation for the common plane

The two planes

to A, n, v

two

(i7)

(ZiWa-ZaWi)

-x2) (yi-72) {zx -z 2)


nx
x
m%
n2
h

.... (1 1)

A x x+Bx y+Cx z+D x =0}


A 2x+B2 y+C2z+D2=0j

line are pro-

(i/2 -2^i)

a line through xx y xzx in a direction given by A/zi>,


which are proportional to the direction cosines Imn of
1, A, fi,

....(16)

that

is

the line. If A 2 +/* 2 +v 2 =


cosines of the line.

a
c

a Given Direction

(x-xj/^y-yj/^z-zj/v

lines is given

V(A 2 +/* 2 +v 2)

nx
n2

(AM^g-WaWi)

.(10)

in

two

and the direction cosines of this shortest


A, /x, v, given by

Points

Line through One Point

portional to

(x-xj/(x 2 -xj=(y-yj)/(y a -yj=(z-zj/(zt -zj

(b)

are direction cosines.

A
(a)

'

(x x -x2 ) (y1 -y 2) (z x -z2 )


lx

2.2.5.2.

(9b)

lines

(x-x 1)//1 =(>;-^ 1)/w 1 =(z-z 1)/ 1


(x-xj/l2 =(y-yj/m 2 =(z-zj/nj

(9a)

are parallel if
lx l2

and they

Properties of Two Lines

(#*)

Consider the

1 m + 11^2

6= 1^+

cos

their

arise.

TABLE

2.2.5.3

Reduction of General Conicoid


^ll'^'l

#22-^2 ~r#33^3 "T-"^i2^l^2 '"^23 ^2^3~'~^^31-^3'^1


,

11 #12 031

'

2XX4X

XX

-f"

#41

#12 #22 #23 #42

^#42-^2 ~r ^#43-^3 "t" #44 == vJ

.(21)

a xx aXi #31
aX2 #22 #23

D=

31 #23 #33 #43


#31 #23 #33
#41 #42 #43 #44

Reduction to Centre (D#0)

The co-ordinates

ct t

of the centre are given by

cc

= (a^A^+a^A^+a^A^j D

- (anA X2 +a42 A2 2 +a43 A2 3)/D


(#41^31+#42^23+#43^33)/-D
co-factor of a i5 in D. The substitution x =w +a then leads to
2
2
3
U H;l +#22W'2 + a33W 3 + 2#12 M;lW 2+ 2a 23 M M;3+2#3lH 3H'i+5'/Z)=0
<*%=

<*3=

in

which A u

is

the

'2

....(22)

(Continued on next page)

44

2.2.

TRIGONOMETRY AND GEOMETRY

TABLE

2.2.5.3 (continued)

Reduction to Principal Axes

The quadratic terms

in either (21) or (22)

can be reduced to a sum of squares by the methods of Section

2.1.8.6 (page 13).

Note. When signs are shown, corresponding signs must be taken throughout. Thus in entries (1) and (2)
below the three A's must have the same sign. When the roots differ in sign A x is arbitrarily taken as positive and
A3 taken as negative. A2 may then have either sign. An asterisk indicates that the corresponding quantity may
take any value irrespective of the signs of other entries but subject to the other conditions specified. Thus in
entries (5) and (6) D may have any non-zero value. In entries (11) and (14) 8 may have any value.

Case

I.

D#0.

Transform to centre and to principal axes: A1 j 1 2 +A 2 j; 2 2 +A3j;3 2 +5/Z)=0.


Ax

A2

A3

Standard

X /A +Y /B +Z /C

=F

Form
2

Conicoid

=l

Special Cases

Ellipsoid

Prolate or oblate

X jA + Y /B 2 +Z IC 2 =-l

Imaginary ellipsoid

Imaginary spheroids

X // +Y /B -Z /C

Hyperboloid of one

Hyperboloid of revo-

spheroid; sphere
2

or sphere
2

X /A

X /A + Y /B -Z /C
X /A + Y /B +Z /C

=l

sheet (unparted)

+ Y2/B 2 -Z 2/C 2 = - 1

lution (unparted)

Hyperboloid of two

Hyperboloid of revo-

sheets (parted)

=0
2 =0
2

Cone

lution (parted)
Circular cone

Imaginary cone with

Three unnamed

real vertex

Case

II.

D=0;

special cases

A 3 =0.

Transform to principal axes: A1j1 2 +A 2}>2 2 +2i>1 j;1 +2v2>'2 +2i'3}>3 +^=0.
Reduce linear terms by completion of squares: A 1z 1 2 +A 2 z2 2 +2i'3y3+S=0.

Case Ha. v3 ^0.


Reduce to form: A 1 z1 2 +A 2 z2 2 +2v3z3 =0 by

7
8

Case

Ai

A2

Standard

shift

of origin of yz to vertex of paraboloid.

Form

Conicoid

X /A +Y JB =2Z
X \A -Y \B =2Z
2

Elliptic paraboloid
Hyperbolic paraboloid

Special Cases

Paraboloid of revolution

116: v,=0.

A2

9
10

11

12

+
+

13

O-

=F

Standard

Form

Conicoid

X /A +Y /B =l
X /A +Y /B =~l

X /A -Y /B
X /A - Y /B

Hyperbolic cylinder
Pair of real intersecting

Special Cases

Elliptic cylinder

Circular cylinder

Imaginary

Imaginary circular

elliptic cylinder

cylinder

=l

=0

X /A

planes
2

+ Y2/B 2 =0

Pair of imaginary planes with


real line

of intersection

(Continued on next page)

45


2.2.

TRIGONOMETRY AND GEOMETRY

TABLE
Case

III:

D=0;

2.2.5.3 {continued)

A 2 =A3 =0.

Transform to principal axes: X^+lv^^lv^y^lv^^d^O.


Reduce linear term in y by completion of the square and the remaining terms by the substitution z2 =v2 y2 +v3 y3
and obtain A 1z1 2 +2v 2 z 2 +S=0.

Ax

VZ

^0

^0

15

16

14

2.2.5.4.

Standard

Form

Conicoid

Y2 =4AZ
Y2 =A 2

Parabolic cylinder
Pair of real parallel planes
Pair of coincident planes

72=0

General Properties of Surfaces

to the facially regular solids by the principle of

whereby vertices and faces are interchanged.


The rhombic dodecahedron is the one example of a
duality,

In general, a real straight line intersects a real surface of the nth degree in n points.
If the equation of the surface is given in the form

"vertex-regular" solid of special significance crystallographically. It

<j>(x,

y,

z)=0

is

may be
found in references [32] and [33].
For all convex polyhedra Euler's theorem states that
V+F=E+2, where V, F, E are respectively the number
of vertices, faces and edges.

the equation of the tangent plane at the point JtcVo^o


(on the surface) will be
=0

In the Tables,

is

made

given

Cartesian

in

most important

co-ordinates for the vertices.

to advanced textbooks of analytical

geometry.

2.2.5.5.

are

dimensions are given in terms of a simple choice of


These dimensions are
expressed (both operationally and in decimals) in
terms of the units chosen for the vertices. The coordinates of the vertices and dimensions are also
similarly specified for polyhedra of unit edge, and in

detailed discussion of the properties of surfaces,

reference

vertices

co-ordinates. In each polyhedron the

....(23)

For

the dual of the cuboctahedron.

detailed discussion of various polyhedra

Properties of Regular Solids (In collaboraBrown and H, D. Megaw)

cases (c) to (g) for unit distance

tion with P. J.

From centre to

vertex.

convex polyhedron is said to be regular if its faces


are regular and equal, while its vertices are all sur-

TABLE

rounded alike. There are five regular convex polyhedra,


the so-called Platonic solids. These are the tetrahedron,
cube, octahedron, icosahedron and pentagonal dodecahedron. While the icosahedron and pentagonal
dodecahedron are not crystallographic solids, they are
of importance in crystal structure problems since the
neighbouring atoms of a given atom may occur in

(a)

Cube

V~%,F=6, =12
Dihedral angle=90

(1,1,1)

Vertices

these configurations.

polyhedron is said to be facially regular if every


a regular polygon, though the faces are not all
of the same kind, and if the faces are arranged in the
same order round each vertex. There are thirteen such
solids, and only one example
the cuboctahedron
is described here. Also there are thirteen polyhedra
which are regular in respect to their vertices and in
each of which the faces are equal. These are related
face

2.2.5.5

Dimensions of Regular Solids

Edge

is

..

Face diagonal

Body diagonal

Area of face

Volume

2V2
2V3

(1/2, 1/2, 1/2)


1

V2
V3

(Continued on next page)

46

TRIGONOMETRY AND GEOMETRY

2.2.

TABLE

2.2.5.5 (continued)

(b)

Tetrahedron

F=4, F=4,

E=6

Dihedral angle=70 32'

(1,1,1) (1,-1,-1)
Vertices

\2V2' 2V2' 2V2/ \2V2' 2^2' 2V2/

(-1, 1,-1) (-1,-1,

1)

\2V2 2V2' 2V2/ \2V2' 2^2 2V2J

Centre to mid edge


Centre to centre of face
Centre to vertex

1/(2 V2)

1/V3

1/(2V6)
V(3/8)

Edge

2V2

V6

0-57735
1-73205
2-82843
0-81650
2-44949

4/V3

2V3

V3

Mid edge to centre of face


Mid edge to vertex
Mid edge to opposite mi d
.

edge
Height (vertex to centre

c>f

V(2/3)

0-35355
0-20412
0-61237

1/V2

0-28868
0-86603
0-70711

2-30940

V(2/3)

0-81650

3-46410
2-66667

(V3)/4
1/(6V2)

0-43301
0-11785

l/(2\/3)

(V3)/2

opposite face)

Area of face

Volume

8/3

(c)

Octahedron

V=6,F=8,E=12
Dihedral angle=109 28'

(1,0,0)
Vertices

(0,

1,0)

(0,0,

Edge
Centre to vertex
Centre to mid edge
Centre to centre of face
Mid edge to near vertex
Mid edge to distant vertex
Area of face
.

Volume

1)

V2

1-41421

1/V2

1/V2
1/V3

0-70711
0-57735
1-22474
1-58114
0-86603
1-33333

0-70711
0-50000

V(3/2)
V(5/2)
(V3)/2
4/3

1/2

1/V6

0-40825

(V3)/2
(V5)/2
(V3)/4
(V2)/3

0-86603
1-11803
0-43301
0-47140

(Continued on next page)

47

TRIGONOMETRY AND GEOMETRY

2.2.

TABLE
(d)

2.2.5.5 {continued)

Rhombic Dodecahedron
F=14, F=\2, =24
Dihedral angle= 120

(6 Tetragonal

(1,0,0)(0, 1,0) (0,0, 1)

Vertices
j

18 Trigonal

(-L, .L,

(1/2, 1/2, 1/2)

Centre to tet. vertices


Centre to trig, vertices
Centre to centre of faces

Edge

(trig. vert,

to

1/V2

1/2

0-86603
0-70711
0-86603
0-70711
0-50000

1/V2

0-70711

1/V2

tet. vert.)

Centre of face to tet. vert.


Centre of face to trig. vert.
Area of face

(V3)/2

Volume

(e)

V3

M
V3/
1-15470

2/V3

(V3)/2
.

V3

V(2/3)

0-81650

0-81650
0-57735
0-94281
3-07920

V(2/3)

1/V3
(2V2)/3
16/(3V3)

Regular (pentagonal) Dodecahedron

V=2Q, F=12, =30


Dihedral angle= 11 6 34'

(o,

I > .)

(-K)
(4-4)

(
(

(44)

(1, 1, 1)

(1, 1, i\

Ur,0)

T
,

2/

W3

V3

0,

V3/

tV3/

V3

Vertices!

,o)

V3
V3

V3/

Edge

tV3

1-23607

0-71364

rV3

ti/3
Centre to vertex

V3

1-73205

1-61803

-40126

T2

Centre to mid edge

0-93417

V3

5l74

1-37638
2(5
53/4

5 3/4

4rV5

f T

l/i

'

1-11352

0-79465

'V3

53/4

T 3/2

0-87622

tV5

14-47214

=!db^ = 1-61803;

1-72048

2-62866

Area of face

T 3/2

T 5/2

T 3/2

Volume

1-30902

Centre to centre of face

t 1;

t 2 =t+1;

15

At
7-66312

2-78516
3

t\/5=t2.
{Continued on next page)

48

2.2.

TRIGONOMETRY AND GEOMETRY

TABLE

2.2.5.5 {continued)

(f )

Icosahedron

V=\2,F=20,E= 30
Dihedral angle= 138 12'

(-H)
Vertices!

(4'i)

s^w

Centre to mid edge

_U

1-17557

T 3/2
0-93417

V3
VI

0-43301

0-66158

T2

(g)

0-79465

'V3

t\/
'

4-12023

3t

V5
fr=+^=1-61803;

4(5 1

2-18169
6

0-85065

51/4

20

Volume

Vr
1

2V3
4

51/4

0-95106

0-75576

Area of face

-J_ 0)
S^yV

51 '4

1-05146

Centre to centre of face

Vr\

0,

1-23607

0-80902

Centre to vertex

Vl,

(^I,

(i.,il.0)

K4)
Edge

1,0, 1)

_L_\

(0,

0-47873
5

)V^

2-53615

l/r=r-l; r 2 =r+l; rV5=r+2.

Cuboctahedron

F=12, ^=14, =24


Dihedral angle= 125

(0,

Vertices

.A

16'

1, 1)

(0,
I

(1,0, 1)

to vertex
to

mid edge

to centre of square face


to centre of triangular
.

Volume

0,

V2J

V2

V2

V2
V2

1-41421

1-41421

V(3/2)

1-22474

(V3)/2

2/V3

1-15470

V(2/3)

0-86603
0-70711
0-81650

1/V2
1/V3

0-70711
0-57735

face

Vertex to centre of square face


Vertex to centre of triangular face
Area of square face
Area of triangular face

V2

U, J_, o\

(1, 1,0)

Centre
Centre
Centre
Centre

VV

V2

u,
\

Edge

J_ _L\

V(2/3)
2

0-81650
2
0-86603
6-66667

(V3)/2
20/3

49

1/V2

(V3)/4
5(V2)/3

0-43301
2-35702

Differential

2.3.

and Integral Calculus

2.3.1. Differential Calculus

and Notations

(a) Definitions
(1)

(14)

WJWfa Wdv
dx

dyldx=df(x)ldx=Um {f(x+h)-f(x)}/h

du dx

dv dx

d2 V
V_dd 2 V/du\

h->0

(2)

and u=fx (x,y) and v=f2 (x,y)\

If V=<f>(u,v)

dx 2

df(x,y,z)/dy= Um{f(x,y+h,z)-f(x,y,z)}/h, etc.

d 2 Vldv\
Vl dv\

^d 2 V dudv
dudvdxdx
dVd^u dVd*v

du \dxj

dv \dx)

= {m
W j*L=(m
dxdy 8x[dy) dy[dx)
{4)

,etC
etc

dv

\dx du

dx dv)\du dx

dv dx

tdu jPV_(dvdu
^IL^^IX^^.
^Ll^l^f f^?\
c

du 2 dx dy

dudv\dx dy

dx dy

d^Vdvdv dV

d 2u

dv 2 dx dy

d(u+v)/dx=^+^.

/s\
(6)

i/
\
d(uv)/dx=u+v.
i

dv

du

dx

dx

dv dxdy

(9)}
V

4fd^u dY/du)
2 =^. r-rr+jiZ/^fV
2
d
ajKU),ax
f(u)/dx:2=
du d
du 2\ dx )

,,_.

(17)

(18)

<f>'(y)=d<f>/dy, etc.:

dyfdx=-^; d2y/dx 2 =-<f>"(y)/[<f>'(y)Y


and

(19)

<f>\d

dx

f" dx 2

ae a *.

da u

du.

dx

dx

dx =
;

In a.

cos x.

=-sinjt.

dx

(20)

sec 2 x.

dx

f'f -ft'

[/']*

'

(d) Taylor's Series

lff(x,y)=0:

(2/)/(*0+ A)-/(*o)+A

dfi dx

() o 4;(g) o+

dftdy

d 2f/df\

d*y

a"

dtanx
y=<f>(t):

dy

d
(n\
KU) y_
dx

dx

dx

and

^- =nx n-\

de ax
(16) ,

dMldx=Ju Jx

If x=f(t)

dv dy)'

Derivatives of Simple Functions

(15)

dx)

(8)

du dxdy

d2v

dx n

dx

If x=<f>(y)

dx dv) \du dy

\dx du

(7) d(u/v)/dx=

dV

dx dx

(c)

(70)

dv dx 2

'

Basic Forms

(5)

2+

dj\(dVdu 8Vdv

(dud^

dxdy
(b)

du dx

8 2f

8J(8fY

8f8[

lff(x) and its derivatives are finite and continuous


within the range x -h<x<x +h, then the series (21)

8x8y dx 8y

8x \8y)

n\\dx n )

dy \dx)

differs

dx 2

from f(x) by an amount no greater than

R n+l

where
n n+l

Mn+1

Rn+1=

If y=f(u,v)

(13)

and

u=<f>(x)

and

where

dy^du + ^Zdv
8u dx

dx

dv dx

d 2y _d 2y Idu \
dx

8u \dx )

(^Tji
n+1 within the range.
n+1 is the upper bound of/

v=0(jc):

(22)

8 2y du dv

dudv dx dx

^y(dv\ 2

2!\

d2 u dy d 2 v

du dx 2

f(x +u,y +v)^f(x y )+(u-+v-\


2

d f .
1 / .d
l
u 2ll-2+
+ 2uv

dv 2 \dx)

dy

dv dx 2

dx

-lu + v)f(x y

'

nl\ dx

50

d 2f\
d 2Jf
+ v2 2 +
+V
dy ),
dxdy

dy/o

2.3.

DIFFERENTIAL AND INTEGRAL CALCULUS

This series represents f(x,y) within the range to an


accuracy i? +1 where i?w+1 is less than or equal to the
upper bound in the range of the first omitted term.

2tt

\e imxdx=0

(4)

(m^O),

=2tt (w=0).

J
oo

(e)

Differentiation

C sinx

..

of an Integral

(5

(23)y-jf(x)dx;

dx=

-.

^=/(*).

a
b

(24)

y=jf(x,u)dx;

~J^-

(25)

^/[^T^T

&- [^dx+v(Xl ,)^-v(x ,A

y= Ux,)dx;

da

da

da.

da

x.

*,()

For further

tables of derivatives see

[2], [6]-[9].

o
00

2.3.2. Integral Calculus

Indefinite Integrals

2.3.2.1.

impossible within the scope of these tables to


give a list of indefinite integrals which is extensive
It is

enough to be of

For such

value.

lists

00

,n

(7

'

see the biblio-

to

.^

(2w)!

/^

2 Zn+1 a nn\sJ a

graphy.

(7.2)

Definite Integrals

2.3.2.2.

Jx^*-,.^-.

The following definite integrals are of sufficient


frequency of occurrence in crystallographic calculations to merit listing here.
Z

2.

00

sin"

(1)

x dx=

cos"

dx

jc

(7.0

J*V-*r-l^.

1.3.5... (-1)tt
(n even)

2.4.6

Transform of any function is known,


doubly infinite range is
also known from the obvious formulae
If the Fourier

its definite

2.4.6... (n-l)
(
1.3.5.7

odd)

integral over the

n
00

2w

2ir

/(0)=
sin"

(2)

x dx=

cos"

jc

dx=0

(n

odd)

lit

(n even)

For

2ir

sin

mx sin nx dx=

mx cos nx dx

also

[2],

=0

(m#n),

=7T

sin /mjc cos

nx dx=Q

(all

any textbook of the

[6]-[9].

The

integral calculus

and

basic tabulation of definite

is

[34].

definite integrals

(m=w)

2*r

Transforms see

For methods for the evaluation of


by contour integration see any text
on the theory of functions of a complex variable, e.g.
[12] and [13].
integrals

tables of Fourier

references in connection with Section 2.3.2

generally, see

cos

F(0)=
\f(x)dx
-!'

[62]-[66].

2.4.6... n

(3)

and

(u)du

For references to

1.3.5...(-1)

2w

w, n)
t

51

For general formula

see [13], Chapter VI,- Misc. Ex. 13.

2.4.

Vector and Tensor Analysis


from a to b about c. There are again two
standard notations for the vector product

2.4.1. Definitions

rotation

a quantity which is denned by its magnitude (a single number) in a space of n dimensions.


sign may also be allotted to a scalar.
A vector is a quantity which is defined by its direction
and magnitude. In n dimensions, n numbers are
scalar

is

required for

its

requires n p

definition in n dimensions.

and a

numbers for

vector

is

scalar a zero order tensor.

should be avoided
not commute, i.e.

its

(5)

The magnitude a= \a\ of a vector a

(c)

tf2

=
|

is

a |2 =aa

defined by
....(6)

The

multiplication of a vector a by a scalar s


a vector of magnitude sa in the same direction
although the sense of sa will be opposite to that

(d)

result

The vector product does

axb=bxa=c

order
second

order tensor will in general express the relationship


between two vectors, and in general a tensor of order/?
will express relationship between two tensors of lower
order/?! and/> 2 such ihatp=p 1 +p 2 Detailed definitions
of some of the many types of tensors are given in
Section 2.4.4 (page 54).
Many techniques have been suggested for handling
the mathematics of vectors and of tensors, and there
has been considerable controversy as to their relative
merits. Some vector properties can be stated without
reference to any co-ordinate system (2.4.2). However,
in almost all calculations involving vectors reference
must ultimately be made to a co-ordinate system. Of
the many techniques developed for handling vectors
and second order tensors the two most fruitful have
been the dyadics of Willard Gibbs and the tensor
analysis of Ricci and Levi-Civita. The calculations

which

if possible.

first

(4)

Occasionally the redundant notation [ax b] is convenient if a and b are themselves composite, but it

definition.

tensor of order

tensor,

axb=[ab]=-c

results in

as a,

of a

if s is negative.

The

(e)

a vector

simplest type of vector

may represent any

is

a displacement, but

directed quantity such as a

velocity, acceleration, force, field, etc.

However, any

may

be represented by a displacement.
The
addition
or subtraction of two vectors follows
(f)
the parallelogram law for displacements. The magnitude of the sum of two vectors a+b=c is given by
vector

c 2 = \a+b\ 2 =a 2 +b 2 +2ab cos 6

The

(g)

scalar triple product of three vectors abc

from such methods can be included in

a.[bc]=v

matrix analysis (Section 2.1.8, page 11).


For a historical summary see [39].

.... (7)
is

....(Sa)

where
v=abc(\ cos 2 a cos 2 jS cos 2

y+2 cos a cos /? cos y)*


....(86)

2.4.2. Absolute

Vector Analysis

and a, j3, y are respectively the angles between b and c,


c and a, and a and b. The sign allotted to v is + if
a, b, c taken in order form a right-handed system and
if they form a left-handed system. The volume of
the parallelepiped bounded by the three vectors a, b, c

Some results of vector analysis can be expressed


without reference to any co-ordinate system.
(a) The scalar product of two vectors a and b, of
magnitudes a and b respectively, is the scalar quantity

a.b=(ab)=ab cos 6

is Ivl.

(1)

a. [be]

the forward directions of the two vectors make an


angle 6 with one another.
The "dot" notation and the "parenthesis" notation
are used interchangeably in these tables and are both

if

in current use in the literature.

commutative,

The

We thus have
= b. [ca] =c.[ab]=-a. [cb] =-c. [ba] =b. [ac]
(8c)

The

simplified notation (abc)

scalar product is

(h)

i.e.

The

there are

(ab)=(ba)

is

often used for this

product.
vector triple product

is

non-associative,

and

two important forms:

....(2)

ax

The vector product of two vectors a and A is a


vector c at right angles to both a and b, in the sense
that a, b, c taken in that order form a right-handed
system, i.e. a right-handed rotation through an angle
less than 180 in the direction c takes a into b. The
magnitude c of the vector c is given by

= (ca)b- (ab)c

.... (9a)

c=(ca)b-(bc)a

.... (9b)

[be]

(b)

[ab] x
(i)

where the angle

6 is

sin

scalar four-fold product

is

expandable as

[ab].[cd]=(ac)(bd)-(ad)(bc)
(/')

c=ab

The

(3)

The

vector four-fold product has


[ab]

two expansions:

x [cd]=(abd)c(abc)d

=(cda)b-(cdb)a

measured as a right-handed
52

.... (10)

....(11)

2.4.

(k)

The

VECTOR AND TENSOR ANALYSIS

Any

solution of vector equations presents special


by the following examples

vector

x can then be

features which are indicated

The equation

(ab)=0

where

a=(ab)b/(bb)

will

be

....(Mb)

(xy)=x yj gij

(abc)=0

....(14)

aa+j8*+yc=0

....(18)

....(13a)

case the three vectors are linearly dependent, and


have a relation of the type

where

(,) =;;

If the second vector h

is

where

we

then

(18a)

expressed in the form

*=W

....(19)

hi=(ha^)

(19a)

(hx)=hiXi

....(20)

(14a)
2.4.3.3.

However, the constants a, , y are not determined by


(14) and must follow from the known properties of the
b,

same form

Their scalar product will then be

implies either that one or more of the vectors abc is


zero or that all three lie in the same plane. In the latter

vectors a,

(17a)

in the

....(13)

implies that either a or b or both are zero vectors, or


that a and b are collinear (0=0), and hence that

The equation

(17)

x* =(*<*,*)

and a second vector y written

y=y<a

[ab]=0

form

x=Xiai

....(12)

implies that either a or b or both are zero vectors, or


that a and b are orthogonal (0=7r/2).

The equation

written in the

Cartesian Base Systems

form a right-handed system


and are chosen with unit magnitude and orthogonal to
one another, such a system e is referred to as a
If the three base vectors

c as in (13a).

Cartesian or orthonormal base


2.4.3.

Base Systems and

their Reciprocal

Systems

Although the many results of 2.4.2 are of great


and importance, almost all of them
require use of the methods of analytical vector analysis
in their proofs and in their applications. Such methods
make use of the fact that in three dimensions any
vector can be expressed as a sum of three non-zero
non-coplanar vectors. Three such vectors are chosen
as base, and all other vectors under discussion are

It

has

the

( 21 )

(e<e t )=Su

theoretical interest

and

it is its

Any

own

vector

reciprocal base system.

is

expandable in the form

jc=x^
x =(xe

with

and

(22)

(22a)

t)

the scalar product of any

two vectors

is

(xy)=xi y i

expressed in terms of this base.


2.4.3.1.

system.

properties

(23)

For the vector product of two vectors we use the

Summation Convention

[&] = =-[&]

In the following sections we shall make use of the


convention that any repeated index implies summation
over that index for all dimensions, i.e.

result

....(24)

and we have
[xy]=(x2 y 3 -x3y 2 )e 1 +(x3y 1 -x1 y3)e 2 +(x1 y 2 -x2 y 1)e 3
....(25)

x yt = ^x y ^x1 y 1 +x 2 y 2 +x3y 3
t

2.4.3.4.

If repeated indices occur in

which summation

is

not

implied, this fact will be specially noted. In the sections


on tensor analysis (2.4.4) a further specialization of
this

The

<f>

(*a,*)=8,

where 8^ is the Kronecker


have the solution

delta.

and the vector

The equations

<f>,

z of the point

(1 6a)

... .(26)

be written
<f>

e x +s sin

r.R=sS cos
and

may

(f>

e 2 +ze 3

.(27)

The scalar product of this vector with a second vector


R whose co-ordinates are 5", 0, Z will clearly be

(15)

inverse

= k***]/(l*2*3*)

f=s cos

....(15)

a* = [aja^Ka&a^

s,

x x =s cos
x 2 =s sin $
x 3 =z

General Base Systems


,

its

cylindrical co-ordinates

are defined by the relations

Consider the base system ^ consisting of the three


non-coplanar vectors a lt a 2 a 3 It is then possible to
define a set of reciprocal vectors a,* such that

and

and polar co-ordinates are usually de-

fined in terms of a Cartesian base system.

convention will be made.

2.4.3.2.

Cylindrical and Polar Co-ordinates

Cylindrical

the lengths of these vectors will be obtained

r 2 =s 2 +z 2

... (16ft)

53

.... (28)

(<P-<f>)+zZ

and

R 2 =S 2 +Z 2

respectively.

The

from

distance

2.4.

VECTOR AND TENSOR ANALYSIS

between the two end points off and R is obtained from

(r-R)*=s*+S*-2sS cos (<P-<f>)+(z-Z) 2

Thus a given vector x is expressed


form

co-ordinate system.

in terms of the base system a t in the

.... (29)

x=x ai
{

while the volume element in these co-ordinates

dV=sdsd<f>dz

The usual ranges


0<<I)<2it;

....(30)

6,

of the point

<j>

are

<f>

<f>

e x +r sin 6 sin

<f>

e 2 +r cos 8 e 3

@+

sin 6 sin

@ cos

(#-<)]

....(32)

distance between the end points of r and

dummy indices.
for

It is possible to

dummy indices

at will.

Let us write
bi=<*i

(33)

for the transformation

while the volume element

The usual ranges

tion

....(34)

.,..(2a)

The

A,.

....(2b)

'

2.4.3.5.

fc

<W=V (=0, i*j;

The Physical Dimensions associated with

Base Systems

H)

and

is

-(3a)

....(3b)

notation clear it is worth while to


write out the matrix expressions for (3a) and (3b) in
full, i.e.:
'

a x x ax 2 a x 3
a^ a 2 2 a 2 3
_a3 1 a 3 2 a 3 3
_

In such a system the components of a vector


have the same physical dimensions as the vector itself.
Thus the components of a vector displacement will
also be displacements and the components of a force
will also have the dimensions of a force.
In setting up a general system a t in crystallography
it is customary to choose the vectors a, as possessing
the dimensions of length (A or kX). If a vector x is a
displacement, its components x { as given by (17a) will
be pure numbers. Similarly if the vector h of (19) has
dimensions of a reciprocal length, its components
given by (19a) will again be pure numbers.

nitude.

Pi

'Pi

ft

fz

1
1

&
Pz

Pi

A,
2

"10

,(3a')

Pz\

and
'
1

"ft

&
Pz

1
1

Pi

Pi

P 2 * ft*
Pz

Pz

ax 2 a x 3
a2x a2 2 a2 3
_a3 1 a 3 2 a 3 3
_

"10

aj 1

,(3b')

Thus in (3a) the subscript / is the first index of [a,*]


and corresponds to the matrix row in (3a'). The superscript k is the second index, and this fact is indicated
by the space which is left over the subscript i. The
superscript k thus corresponds to the matrix column
in the matrix [a/]. The order of the terms is chosen
to correspond to the summation implied in matrix
multiplication (cf. 2.1.8.2), which requires that the
column index of the pre-factor corresponds to the row

Tensor Analysis

The

basic notion of tensor analysis is that any


physical or geometrical quantity must have expression
in

a,*

To make our

In setting up a Cartesian base system e { it is usual


to choose the base vectors in a given set of orthogonal
directions and to allot to each a unit numerical mag-

2.4.4.

=1,

AV=V

and

then be

a< will

where the matrix j8 is the inverse matrix to


related to it by the equations (cf. 2.1.8.4)

0<e<ir;0<(f><27T.

a,

inverse transforma-

from the system b { to the system


a k =p k

for these variables are 0<r<<x>;

ak

from the base vector system

to the base vector system

is

dK=/- 2 sin0drd0dc

Such indices are called


change the letters used

in the contravariant position.

is

obtained from

(r-R)*=r 2 +R 2 -2rR[cos 0cos @


+ sin sin cos ($-)]

transform as do the reciprocal base vectors. Such


quantities are said to be contravariant.
Summation will always be implied for pairs of
repeated indices, and these will now always occur with
one member of a pair in the covariant and the other

The scalar product of this vector with a second vector


R whose polar co-ordinates are R, , will be
6 cos

components x\ y indicate that these quantities

the

....(31)

rR=rR[cos

....(lb)

in the

In expression (1) we have used subscripts for the


base vectors to indicate that they transform in the same
way as base vectors. We shall use subscripts for all
quantities which transform in this manner. These we
call covariant quantities. The superscripts attached to

<f>

may be written

sin 6 cos

expressed in terms of the

two systems must be so


related to the base vectors a it b { as to make the two
expressions (la) and (lb) equivalent expressions for
the same vector.
l

r,

is

x=y%
The co-ordinates x y
,

and the vector

The

for these variables are 0<s<<x>;

xx =r sin 9 cos
x 2 =r sin 6 sin
x 3 =r cos 6

#=/

while the same vector


system A, in the form

co<z<co.

The polar co-ordinates


defined by the relations

(la)

is

index of the post-factor. This ordering

a form which remains invariant under a change of


54

is

not required

2.4.

VECTOR AND TENSOR ANALYSIS

by the tensor notation but is used here to emphasize


wherever possible the relationship of the tensor notation to the matrix notation.
We now write down (without proof) the corresponding transformations for the reciprocal triples,

and

its

rules

B =a
ti

A''=W

....(4a)

a*='a t *

....(4b)

must

(4a)

if

is

to be

be expressed in terms of

variant components
this case the

and (4b) imply that b and


one another. Note that

and

and (2b) the covariant base vectors are represented as column symbols in the matrix notation, since
they appear as a post-multiplier, while in (4a) and (4b)
the contravariant or reciprocal base vectors appear as

its

Bi
i

since they appear as a pre-multiplier.


Referring now to (1), it is clear that the contravariant
designation for the components of x was justified, since
if we write

same

vector,

and

(8Z>)

its

B'J in the

doubly contra-

two systems. In
....(9a)

ij

<x i

ma

n
j

(9b)

can also consider the mixed components A*j and


of the same tensor A. These will transform accord-

Bi^afA^pj

....(10a)

A^PWjt?

....(106)

and the inverse


mixed components Aj
first indices and contravariance in the second. The reader can write down
transformation equations for these components by
analogy with (8), (9) and (10).
Note that in writing expressions (8), (9) and (10) we
There

....(5a)

and

and the inverse


verify that (la)

ing to the rules

row symbols,

for the

inverse

A mn =B

We

transformations will be

in (2a)

we can

A" and

BV=A*p m *pj

also be reciprocal to

**=j>'a,*

a second order tensor. The same quantity

/-*W

....(8a)

easily verify that if the triple a* is

ak then

ma "A
mn
i

A mn=Pm PnJ Bu

i.e.

A may

The reader can

and the inverse

inverse

reciprocal to
bi

such components must transform according to the

....(5b)

(\b) are truly expressions

i.e.

x=x a =y k* k %j bi =y khj bi =yibi

Bj
{

is

also a second set of

with covariance in the

have not attempted to maintain the order of transformations in relation to matrix multiplication. This
cannot be done without using transposed a and j8
matrices. Throughout the later parts of this Section
we use the matrix order whenever it can be written
without transposed matrices. In any case the summations implied by the dummy indices must be carried

We

therefore call the quantities x* and y the contravariant components of the vector jc in terms of the base
l

systems a t and b t respectively. We can, however,


same vector x in terms of the reciprocal
base systems a* and b and obtain
express the

and also
Here

x,

vector x.

x=Xia

x=y

tb

(6a)

out.
(66)

The

and y{ are the covariant components of the


They transform according to the expressions f
k
yi=*i x k

....(la)

x k =P k y t

....(lb)

B^PpV&ai'A*,,

We

factor.

The

matrix [p k

which gives the new variables in


is [a,*] and the vector is a post-

inverse transformation uses the inverse

and the vector

is again a post-factor. For


contravariant quantities the role of the two matrices is
interchanged and the vector becomes a pre-factor.
]

Using the notion of transformation given above

....(11)

In a tensor of order r there are 2 r ways in which the


components can be written as covariant or contravariant. In n dimensions a tensor of order r has n r
components of each variant configuration. Thus a
vector can be taken as a first order tensor, and a scalar
or invariant is a zero order tensor.

notice that the tensor notation and its relation


to the matrix notation gives a simple presentation to
the transformation rules of Vol. I, 2.5. For covariant

terms of the old (2a)

of higher order tensors follows

Thus a fourth order tensor has mixed components of the type A hi ik and B hi jk in the two systems,
and these components transform according to the rule

and the inverse

quantities the matrix

definition

directly.

t In physical literature, particularly on relativity theory, it is.


customary to refer to a vector which is conveniently (for physical
reasons) expressed in terms of its contravariant components as
"a contravariant vector." This is very misleading, since any
vector can be expressed in terms of its contravariant components
or its covariant components with equal validity. In crystallography, co-ordinates of atoms are expressed in contravariant
components, since these numbers repeat periodically with period
unity. This is not true for the covariant components of coordinate vectors. Similarly zone indices are also expressed in
terms of their contravariant components, since these components
obey the law of rational indices, while the covariant components
do not. On the other hand, the indices of planes are rational in
their covariant components. There is, however, no reason other
than numerical simplicity for the preference of one set of components over the other.

it

possible to define a set of more general quantities


according to the way in which their components trans-

is

form.
quantity A is defined as a second order tensor
if it has n 2 components of a given variance in an n
dimensional space and if its components transform as
indicated below. The tensor may be represented by
its doubly covariant components A
u in the a, system and
the corresponding BiS in the b { system. By definition
55

2.4.

VECTOR AND TENSOR ANALYSIS

There is no a /v/0/7 reason why tensors should exist


other than as mathematical entities. It is necessary in
any physical application of tensor analysis to demonstrate that the physical nature of the set of quantities
under discussion is such that they do transform as the

components of a

There are similar relations between the different types


of components of higher order tensors, e.g.

A =gikA k =gikA k =gim ginA mn


ij

and

in particular

tensor.

jk

important to remember that the quantities a/


and
are not the components of a second order
tensor. They express the transformation of tensors
from one axial system to another.
tensor is said to be symmetric (cf. 2.1.8.1) with
respect to a pair of indices if the interchange of these
two indices leaves the tensor unchanged, i.e. if

.... (22)

gug =*i

.-..(23)

It is

&

AijAji

tensor

skew symmetric

said to be

is

^mn

.(12)

2\-^

mn>

A mn~ 2\-&mn

-A-

nm)

.(24)

^nm)

(cf. 2.1.8.1)

Aij=-A H

the
the

ZV=X*YJ

(13)

For a skew symmetric tensor


(no summation)

(136)

The most important second order tensor is


metric tensor g, whose components are defined by

Any

second order symmetric tensor in n dimensions


has %n(n+l) independent components (for =3, six
components), while a skew symmetric tensor has
\n(n 1) independent components (for =3, three
components).
Another second order tensor of importance is the
general product f of two vectors A*" and Y. It is easy to
prove that

with respect to a pair of indices if the interchange of


these indices changes the sign of the tensor, i.e. if

Aa=0

which establishes the matrix [g ] as the inverse matrix


of [giil (cf. 2.1.8.4, page 12). Note also that if A it is
symmetric A i k =A k
Any second order tensor Xmn say, can be expressed
as the sum of a symmetric tensor Smn and a skew
symmetric tensor A mn given by
ij

....(25)

relations
gti^attif)
gO=('a->)

\g\

transforms as a contravariant second order tensor.


scalar product (XY) is then

The

gt

(XY)=gmn X> Y=gXm yn =Z- Ym

easy to verify that this tensor is symmetric and


possesses the appropriate transformation properties.
In terms of this tensor the length of any vector has the
It is

Thus the scalar product depends only on the symmetric


part of the tensor

The
and

=gijx xi=g Jx xi =x x
i

.(15)

cosine of the angle 6 between the two vectors


is given by

etc.

K=xr l\x\
2

its

in

and

(A

will

rst

= m "A TOA=g,nnA'"A"=A'"A w =l

.(18)

n
lJ>

=* m pm

-(19)

The metric tensor also provides the transformation


expressing the base vectors in terms of the reciprocal
vectors and vice versa, i.e.
z=g Mi
r

and

similarly the

two

and
sets

a^gvaj

e rst

cyclic

=l/Vg;

*'=*>*,

.(28)

cyclic

inner product.

For convenience of reference Table 2.4.4 summarizes


and their
reciprocals, and of the corresponding metric tensors.
Examples in which some of these results are applied
the principal properties of the base vectors

(20)

of components satisfy the

and

.(27)

permutation of 123

are given in 2.4.7.

relations

Xi==gnxj

according to

It is only in three dimensions that a vector product


can be defined as a vector. In other spaces the skew
symmetric part of the product tensor Z is referred to
as the outer product of the two vectors. The symmetric
part which defines the scalar product is called the

two such unit vectors X

0=g mn \ mPn=gmn* m

ij

permutation of 321
rst =0: '"=0;
any two indices equal
rst

....(17)

be
COS

which
erst=Vg;

length

Similarly the angle between

....(16)

often of value to be able* to define a unit vector


in the direction of a vector jc. Clearly

be covariant, and

gmn =gnm

in three dimensions corre-

[XYY=ermn Xm Yn
\
[XY] r ==e rmn X>Y"\

or

It is

|*|

since

the expression

=*%/|jr||*|

will

sponds to the antisymmetric part of

coiO-guxUPftxWXl-gVxiXMW

Zw

The vector product [XY]

three expressions
\x\

.... (26)

f Not to be confused with the dyad of

(21)

56

2.4.5.

2.4.

VECTOR AND TENSOR ANALYSIS

TABLE

2.4.4

Properties of Base and Reciprocal Systems

A. Scalar Products (Definitions)


ij
(<*)=; (a aJ)=g

C. Transformations between Base and Reciprocal


Metric Tensors

(a'a,)=g i

Note.

No summations are implied by double indices.

gg =gikgk,gijgkk gg U =gngkk- (gjk) 2


ik kj
ij
ga/g=g g -g g kk gu/g=gijg kk -(gjk) 2
ij

B. Transformations between Base


Vectors

a i =giiai ;a

and Reciprocal

D.

=g Jai

Vector Products in Base and Reciprocal Systems

\=\/ (,g)a k

[aia3:

Mixed

E.

Note

Wa^aJ^g (i,j, k in cyclic order)

Vector Products

that [<>] =-['<].

Components
Product
1
1

I'x*

[x

-sWvte

+i2/V

[i

[2
[2

[2

[3

+sWVs

-git/Vg

-gu/Vg
+g23/Vg

-g**/Vg
+g*t/Vg

3
]

+g2llVg

-g*JVg
+^3 2 /V^

3
]

+g13 Vg
+g 23 Vg
+g 33 Vg
-g12 Vg
-g 2 Wg
-g 3 Wg

-g*JVg

-gn/Vg
+gn/Vg

faa 1 ]
[3

03

+gn/Vg

X
2

a1

-fta/VS
+ai/V

-gJVg

2.4.5 Dyadics

-g13 Vg
-g 23 Vg
-g 33 Vg

+g 12 Vg
+g 22 Vg
+g 32 Vg
~gu Vg
~g 2 Wg
~g 31 Vg

+g a Vg
+g 2 Wg
+g 3 Wg

i*

side without

any sign of multiplication expressed or


implied between them, f A dyadic
is the sum of any
1

+A nBn

pletely determine the dyadic,

i.e. the dyadic requires


nine parameters for its specification.
If the antecedents and the consequents of a dyadic
are both non-coplanar sets, the dyadic is said to be

&c=B A +B2 A 2 +
1

Bn A n

.... (2)

Multiplication of a dyad by a scalar k is defined as


the multiplication of either factor by k.
dyadic is
multiplied by k when all its dyads are multiplied by k.

The product of

the vector r with the dyadic

complete. If either the antecedents or trie consequents


are coplanar sets, the dyadic is said to be planar and

can be reduced to two dyads, and

if either the antecedents or the consequents are collinear, the dyadic is


said to be linear and can be reduced to a single dyad.
In terms of any non-coplanar base triple a and its

defined by

r.$=M )H
1

+M

2)il2

+(rA n)Bn = ri

....(3)
called the scalar product of r with the dyadic, with r
as pre-factor and
as post-factor.
second scalar
product with
as pre-factor and r as post-factor is also
defined, i.e.

reciprocal triplet a 1 (for notation see 2.4.4, page 54)


any dyadic can be expressed in what is called the
nonion form as the sum of nine dyads with appropriate

is

+jr=A 1 {rBJ+AfrBJ+
is now clear that

+A n (rBn)=r

r1 =i-.*=# c .i-

....(6)

dyads, and in this form the antecedents (consequents)


can be three arbitrarily chosen non-coplanar vectors.
In such a case the consequents (antecedents) com-

.... (1)

The first vector of any dyad is called the antecedent,


the second vector the consequent of the dyad. The
conjugate of &, i.e.
c is defined as

=4.f=f.* c

can be shown that any dyadic in three-dimensional


space can be reduced to a form consisting of three

i.e.

&=A B +A B +

It

number of dyads,

It

a3

and of course that

A dyad is defined as a pair of vectors AB placed side


by

a2

numerical coefficients as follows:

*=4>iP at=V*a i =V4g0*=$ }a ai


which summation over dummy indices is
i

iiBi

.... (4)

in

....(5)

57

Not

.... (7)

implied.

to be confused with the general product of 2.4.4


(25).

a a

aa

VECTOR AND TENSOR ANALYSIS

2.4.

The numerical

and

tensor in the corresponding covariant, contravariant


or mixed forms (see 2.4.4, page 54).

and that

coefficients of a dyadic in the nonion


form are thus the components of a second order

The

scalar of a dyadic

s-(^A)+(^ A)+

+UAM*c)s

in

which g

The

The

vector of a dyadic

nonion

[rx5].4>=r.[$x#]

sx&=[sxA 1 ]B1 +[sxA 2 ]B2 +

-W

+[sxA n ]Bn
....(156)

form

&=A B +A B +A 3B3
1

.(**>

then the quantity

of the

\^\HA 1A 2 A 3)(B1 B2B3)

....(16)

coefficients as
&v=erp<,<f>

The idemfactor I
every vector into

is

pg <* r =e'Pcf>

pq a r

.... (9b)

called the determinant

itself, i.e.

The nonion forms


i

scalar product

may be

of two dyadics

(11)
is

dyadic

*=2^,jj

and

,F

is

complete, the reciprocal

With

* _1

is

*.4>-i=*-i.*-/

=2 ciA

and

it

it

.(12)

defined by
....(18a)

follows that

(*.*F)-i=iir-i.*-i

.V-JS^'VM^

and

*=-*x/=|/x* F

then

*=

If

*=#.(#.).

....(17)
if *=* c

said to be symmetric

is

defined as

follows.

5=r.O and t=sW, then

1*1^0 the

follows that
K =0. It is antisymmetric if
and it follows that 4> 5 =|#|=0 and also that

written

*=g iiaia i =giia i aJ

&M!

If

|.*H1|V|
....(10)

for the idemfactor

I=a a i =a0

of the dyadic.

dyadic is complete (non-singular). If |#| =0 the dyadic


is planar or linear (singular). It may be shown that

the dyadic which transforms

rJ=I.r=r

If

(15a)

with

is

The

.... (14)

vector product of a vector with a dyadic is

defined as

is

....(13)

= C.# C

If a dyadic is expressed in the trinomial

* v =[A B ]+[AM+ ..+[A nBn ]=~(4>c)v


Using 2.4.4 (27), & y may be written in terms
l

(#.*F) C

.<&*)

the metric tensor.

is

follows that

defined by

In terms of the coefficients of the nonion forms (7) the


scalar can be written

Vs-gHii-gi^-Vi-W

it

/.*=*./=*

defined as

is

....(186)

One importance of dyadic notation for crystallography

TABLE

2.4.5

Dyadics for the Crystallographic Proper Rotations

Note. The dyadics for the corresponding improper rotations are obtained by changing
(n) s = 1 +2 cos 1-njn

=+(/-) cos 1-njn- Ix u sin Injn


n=-uu-(I-uu) cos 1-njn+Ixu sin 1-njn

()s

=-(l+2 cos 1-njn)

Nonion Form

(n) F

General Dyadic

I=a1 a 1 +

luu-I

2=a 2a 2 a za3 x a x

u=a2 j\a2

3=a 3a3 - a 2a 2 + a^ata^


3 _1 =a 3a3 -a 1 a 1 -fl 1 a 2 +a 2a1

u=a3j\a 3 \; gu=g22

1.

V3
^r-lXU

111
3

-UU-I

uuIxu

1
*r V3,
-uu+-I-~-Ixu

111
,

a2 +

=-2w sin 1-njn

Axial System

Any

(n) s

axial system

-1
V(3)

=(a1 +a 2 +a3)/|a1 +a2 +a3


gll 22

4=a 3a3 +a 1 a 2 2 !
4- x sa 3a 3 1 a2 +a 2a1

^12== 5'23 ==^31=0

= 33

'>

gl2

==

u=aj\a z \; g11 =g22

58

u=a3j\a 3 \; g n =g22

()k

i 2 =23 =0

3=a x a2 + a 2 a3 + a zax
3 2 =a 2a 1 +a 3a 2 +a 1 a 3

6=a 3a 3 + aH^ aSa 2 - a 2 a x


6~ 1 =a 3a3 +a 2a 2 -a1 a2 +a 2a1

all signs, i.e.

(n) v =lu sin 1-njn

g23

23=3i=0; gi2=-h

= gz\
1

V(3)

2.4.

lies

VECTOR AND TENSOR ANALYSIS

in the simple expression for the dyadics for rota-

tions (proper or improper).

conform to the conventions of these tables) as part of


Table 2.4.5. Also included in this table are the nonion
forms for these dyadics in terms of crystallographically
customary co-ordinate systems.

For such dyadics

*=*c_1 l*H*d=i
;

-09a)

All such dyadics (post-factors) are of the form

*={ +(/-) cos <f>-Ix u sin

(196)

<f>)

with

between Matrix, Tensor and Dyadic


Notations for a Second Order Tensor

2.4.6. Parallelism

*s=(l+2cos<)

If|#|=+1 the rotation


rotation

is

Note that

* K =2sin<

and

is

(19c)

proper, if |*| = -1

The transformation of

the

the vector r into a vector s

by means of a tensor A as pre-factor


the dyadic notation by

improper.

u .&=&.u=u

and that therefore the vector u is invariant for a proper


rotation and anti-invariant for an improper rotation.

s=A.r
The same tensor operating on

of course the rotation axis.


complete derivation of point-group and spacegroup theory in terms of dyadic notation has been
given by Zachariasen [40]. For convenience of reference his table for the five crystallographically possible
rotations is reproduced (with slight modification to

produce a different vector

It is

is

represented in

....(1)
r as a post-factor will

t=r.A

....(2)

These two expressions provide a Very convenient


shorthand for the more complicated expressions which
they represent. These more complicated expressions
must, however, be used if detailed calculations are to

TABLE

2.4.6A

Comparison between Tensor, Dyadic and Matrix Notations

Note. In this table the parentheses do not denote scalar multiplication but merely group the terms of a vector
or dyadic for clarity. The square brackets indicate matrices.
Tensor

Dyadic

Matrix

M =M M
M-H

s=A.r
s

=A

l]

a^{r h a k)
s={A^a ia ^.{r k ak)
a={Aja aiUrh a k)
s=(A it a* aJ).(r k a k)

s=(A"

r,

s'^A^r*
Si=Af rt

ai

s^Au r>

t=(rk a k).(A'J <*i at)


t=(r k ak).(AS a* a,)
t=(r k a k).(A' iai aJ)

U=r A ti

*=C**).(^y'9

tj=f i

TABLE

= W]

[rt ]

[SiMAu]

[rj ]

[Si]

W -M [A]

t=r.A

P=riA
tJ =r*A^

[rt ]

M-M'd W

MhM
M-M W]
W-W [A
W-M [An]
[A*>]

,]

2.4.6B

Matrix Transformations for Second Order Tensor


if

Transformations are written in tensor notation, but the order of the terms is correct for matrix
multiplication
the first index is taken as the row index of the matrix and the second index
as the column index.

A*

A**=

A'J

A'tcg*

ik

A kJ

A*t =

A ik gkj

A',

ik

A k m gmi

gikA k m g mJ

AS

A ik gV

Ai k g ki

Aij

Aj=

gik

An=

gik

ki

gmj

Ai j

gik

Ak

59

Aa
ik

A km g mJ

ik

A ki

2.4.

VECTOR AND TENSOR ANALYSIS


2.4. No attempt has been made to indicate all the
problems which will be encountered, nor has any
attempt been made to adhere exclusively to one notation. In each case it should be apparent to the reader
how a problem written out in tensor notation, for
example, can be rewritten in dyadic or in matrix form.

be carried out. The vector r must be expressed in


terms of the base triple or its reciprocal triple as in
equations 2.4.4 (It?) or (6a) and the dyadic A in one
of its four nonion forms (2.4.5 (7)). The expanded
expressions are then those shown in column 2 of
Table 2.4.6A. In column 1 of the same table the corresponding tensor expressions are shown, and the
equivalent matrix expressions are shown in column 3.
If now we reduce the products of column 2 by means
of the defining equations of the reciprocal triple

2.4.7.1.

(cf. 2.4.3.2), i.e.

....(3)

located in the cell by the contra{


of the vector from the origin
sx

to the atomic position.

see that all three notations reduce to exactly the

Here the prefixed subscript

simply indicates the number of the atom, while the


suffixed superscript indicates the number of the con-

same

calculation, a matrix multiplication.


Table 2.4.6B shows the transformations which
relate the four forms (cf. 2.4.4 (8) and (9)) in which the
components of a second order tensor may be expressed.
The one table serves for both the tensor and matrix

The vector from


r= sx 1 a 1 + sx 2 a2 + sx 3 as

travariant component.
s

the origin

is

(1)

These contravariant components are simply the fractional co-ordinates usually used in crystallography.

The reader may easily rewrite this table in


dyadic form by accompanying each tensor by its
nonion dyad (cf. 2.4.5 (7)) and applying dot multinotations.

In these terms, the distance


str= tr- sr

has a magnitude

plication to the resulting expressions.

2.4.4(15),
2.4.7.

is

variant components

(a%)=^
we

Calculations of Bond Lengths and Bond

Angles
An atom S P

st r

i.e.

Vector and Tensor Problems in Crystal Analysis

str

in

In the present section several problems of importance in crystal structure work are selected as examples
of the methods described in the preceding sections of

(2)

which may be calculated from


2

=gijstVsfi j

....(3)

which
....(4)

st&^tx'-sX*

The angle

TABLE

<f>

tsu

atom

at the

between the vectors

2.4.7A

Metric Tensors for Crystal Lattices

g"

Lattices

Sii

gii

Triclinic

a*

Clidj

a?

6H = 6W =

Monoclinic
a, unique

COS

(a*)

OCfc

"

gik^afik cos

g
2

(see

a aj cos a*
{

g*J=

(a9 2

u=0

jk

k
g =aj a cos

oci

a'

l/(0 2

Orthorhombic

a?

Tetragonal
a3 unique

ll=22 =

Rhombohedral

Sll=22=33 =

2
#33 = C

2
33
# =l/c

2
l2=#23=31 = COSa

g"23=g31 =

Hexagonal

ll=22=tf

a 3 unique

33 = C

Cubic

gll=g22 ==g33 = <*

i2=-a

cos a

cos a

a\\ cosa)(l+2cosa)

(l-COSa)(l+2 COS a)

ll=22= 4 3a 2
/
3S
2
g =l/c

g =g =0
12
2
# =2/3a

g u=g=g=l/a

gl2=g23 = g.31 =

^11=^22=^33 =
1

note)

ij

23

31

Note. The contravariant components of the metric tensors are given in terms of the reciprocal lattice parameters for the triclinic and monoclinic systems. They can be calculated in terms of the base system parameters
by the formulae of Table 2.4.4C. The contravariant components for all other lattices are given in terms of the
base system parameters.
60

VECTOR AND TENSOR ANALYSIS

2.4.

joining

atoms

to the

it

2.4.4 (16),

and

is

then given by

and

its

inverse [^'^[A^Jfa/],

i.e.

i.e.
st r su r

cos (ktsu^gijst^sJ 4

The matrices gtj needed for these calculations

+g 32 x3/Vg 33
Wg 33)*3

* 2 = VigJgg 33)*2

(5)

v3_

are given

in Table 2.4.7A for the seven primitive lattices.


It is clear that the detailed expansions of (3) and (5)
are very cumbersome for the triclinic and the rhombohedral cases, and are only a little less difficult to

....(13)

In the transformed system the usual methods of


analytic geometry can then be applied. The numerical
procedure for such a calculation is quite parallel to that
given for the monoclinic case in the following Section.

handle for the cases in which there is only one general


angle (monoclinic and hexagonal). It is only in
the orthogonal systems that formulae (3) and (5) are
practical if a large number of distances and angles are
to be calculated. Of course, if only one or two distances or angles are to be calculated these formulae
probably offer the best method.
If many such calculations are to be carried out there
are two approaches. In the first, the covariant components of all vectors (e.g. pct) are calculated by
cell

2.4.4 (21),

sXi=gij(sXj )
(3)

The calculation for a monoclinic lattice


for the sake of brevity.

Unit vectors

st r $u r

(8)

and by using the

we may

results

1/a

[a]=

....(9)

Example
In a particular case

54).

a=12-792A 6=5-627 A c= 11-474 A and 0=1 11-17


and we have sin =0-932513 and cos 0-361136.
The two matrices are thenf

A^ajy/gu
A2=-gi2aJV(ggiig 33)+V(gu/gg 33)a 2

^3=S 3
and

its

VVs

33

+S 3 VVs 33

Ws

... .(10)

33

)3

12-79200

inverse

5-62700

[(*]=

-4-14368

and

i=Si*WSu+ V(gg 33/gn)A 2


32

s=gzMVgn-(Vg)g AJV(giig )+AJVg 33

[*>[*;][&']

(cf.

2.4.4 (5), etc.),

xl HVgidx 1 +g12 x z

X=
Z=
2

....(15a)

inverse

0-1777146

....(11)

variant components are then written

its

(A)
10-69965

"0-0781739

33

The corresponding transformations

....(146)
l/(csinj8)

and in these two matrices (cf. 2.4.4) we have all the


information necessary to effect transformations of
vectors or tensors from one system to the other.

page

\\b

_-l/(atanjS)

(cf. 2.4.4,

....(14a)

csin/3

ft

The determinant of this matrix is equal to the volume


of the cell V=abc sin /J. The inverse of this matrix is

of Table 2.4.4 and 2.4.4 (20)

write [^<]=[a f '][aj

b
c cos

set

/?

0"

'a

[0]=

A+c sin

j8

may

be written formally [a]=


[$][A] (cf. 2.4.4 (2b)), since [a] and [A] are of course
covariant. We then have

A 1 =aJ\a1
A 2 =A 3 xA,
^ 3 =a3/|a 3

its

A and B are

c=c cos
This transformation

These formulae are much simpler than (3) and (5) for
the non-orthogonal systems, and it may be that they
will be of use for machine calculations.
The second of the two approaches mentioned above
involves the transformation of all quantities to an
orthonormal system. For example, one might choose
an axis A x of unit length in the direction of ax a
second axis A 2 perpendicular to ax and in the plane of
a x and a 2 and an axis A 3 perpendicular to that plane.

Thus we

given here
that for a

a=aA
b=bB

....(7)

cos </>ts=st&sJi

is

from

....(6)

= st VsA

It differs

complication but not in


chosen parallel to
a and b respectively, and the third vector
is perpendicular to the first two. We have clearly
principle.

becomes

(5)

only in

triclinic lattice

then takes the simple form


str

and

Bond Lengths and Bond Angles

of

i.e.

The formula

Numerical Example of the Calculation

2.4.7.2.

0-0302746

(A-i)..(15fc)

00934610

for the contra-

down

In this problem

directly as

We

i.e.

/Vgu+g31 xVVgu

V(gg 33/gidx*-(Vg)gx*JV(gng 33)


* 3/V 33

we

are interested in calculating the

have calculated these matrices in


since we are almost
t
exclusively concerned with the matrix [a]. It is usually preferable to use millimicrons (1 m/u=10 A) as units in such calculations in order that the coefficients of the two matrices are
more nearly of the same magnitude. To avoid rounding errors
in matrix calculations it is wise to carry several figures beyond
the accuracy justified by the data.

....(12)
61

VECTOR AND TENSOR ANALYSIS

2.4.

bond

lengths and bond angles in a carboxyl group in


which C$ is the carboxyl carbon and C3 the carbon to
which it is joined.
9 are the carboxyl oxygens.
6 and

into the Cartesian co-ordinates X, Y,

The

tabulated as follows

variant transformation [A]=[jc][p]

fractional co-ordinates x, y, z are transformed

c3

0-0458
0-0142

0-1332
0-2722

-0-0113

-0-0249

0-1627

0-1955

0-1684
0-0682
0-1849
0-2616

vectors from
following table

C6

to the other three

Ay

AZ

0-01097

0-78215

-1-07210

-0-79880

-0-88963

^6 ^3

1-10919

0-35056

0-17655
0-99721

t/5^-6^3

-0-557288
-0-551808
-0-384944

0-74952
1-53167

1-80182
0-72972
1-97837
2-79903

terms of the Cartesian system) in the

Direction Cosines

1-76127
1-46069
2-34762

1-32713

0-008266

0-589354

-0-807833

1-20859

-0-660935

-0-736089

1-53219

0-723925

0-228797

0-146079
0-650840

bond angles

<j>

can be calculated directly from the

Direction Cosines of Vector Product

Bond Angles

1-10008

and

the direction cosines of the last three columns, the


scalar products of the pairs of vectors as follows

C6

-0-14011

(in

2.4.4 (5)

of co-ordinates are

r2

From

cos<

sets

0-99727

Bond Lengths

c6-o 5
C6-0 6

The two

-0-11192
-0-10095
-0-91072

atoms are then investigated

Co-ordinate Differences

AX

(12)).

The

and

2.4.7.1 (1 1)

Z by the contra-

(cf.

0-641581
0-642600
0-639464

0-461798
0-457630
0-460219

<t>

-0-612468
-0-614524
-0-615860

123-87
123-49
112-64

360-00

and one obtains the vector: -7-8579; 3-6081; 7-4660.

In the same table are included the direction cosines of


the vector products of the three pairs of vectors. These
are very close to parallel, as was suggested by the fact
that the three angles added up to 360-00 (a fortuitous

This

all four atoms are very


average of these three vectors
(normalized) gives the vector: -0-614286; 0-641217;
0-459884, which must be very close to the unit normal
to the plane most nearly containing all four atoms.
This vector is (HKL) for the plane in question, and if
one is interested in the corresponding Miller indices
one must use the corresponding transformation for

accuracy), indicating that


close to coplanar.

An

covariant components,

i.e.

[A]=[p][#]

(cf.

is

of course quite close to the (212) plane.

These are only a few of the calculations which can


readily be carried out in Cartesian space and for
which the results can immediately be reconverted to
the non-orthogonal system.
2.4.7.3.

Rotations

In a/Cartesian system (2.4.3.3, page 53) the point


l
{
operation of the
[y ] is rotated to the point [Y ] by the

matrix

[p]

on the row symbols


[r]

2.4.4 (7)),

62

as post-multiplier,

[v'][p]

i.e.

..-.(16)

2.4.

VECTOR AND TENSOR ANALYSIS

We find that

where
TeOS a+/j 2(l - COS a)
[p]= hh(\ - COS a)-/3 Sin a
_AA(1 cos a)+/2 sin a

IPMMMM

COS a)+/3 sin a


COS a-f 2 2 (1 - COS a)
/ 2 /3 (l cos a)-/j sin a
/i/ 2 (l

VlO cos a) 2 sin a"


/ 2 / 3 (l - cos a)+/ sin a
x

If we wish to find the matrix [P] for hexagonal and


trigonal axes in a hexagonal co-ordinate system [*'],

we

first

recognize that
e x =ax \a x

(17)

COS a+/3 2 (l COS a)

e 3 =a 3/a 3
is

axes are listed in Table 2.4.7B.


If we wish to calculate the rotation matrix [P] which
describes the same rotation in an oblique system [*"],
m,i. e

[y

a unit vector system for the Cartesian co-ordinates


] and thus by 2.4.4(2) we have

"1/fli

M=

we make
in (16)

and

its

2/( x V3)

....(22a)
l/a s

inverse

M-MIP]

and

l/fo V3)
.0

....(18)

use of 2.4.4(5) and write

[**]-[ !"][]

(2i)

'H^vi"*)/"'

which /i/ 2 /3 are the Cartesian direction cosines of the


rotation axis and a is the angle of rotation about that
axis. The special forms of [p] for the crystallographic
in

[*]= [*][P]

-...(20)

ax

m=

and obtain

-bh

(V3K/2

....(22*)

az

The

....(19)

TABLE

rotation matrices [p] for the operations 3

and 6

2.4.7B

Cartesian Rotation Matrices for the Crystallographic Axes

Note that the inverses of these matrices are their transposes and that the matrices for h are obtained by changing
the signs of

all

terms in the matrices for

COS a sin a

Matrix for

~1

n.

Important special cases

[/i/2 /3 ]

0"
1
1

-1

"2/i

-l

2/x /2
_213 k

V3

"-1

2lx l2

2/3 /i

2/2 2 -l

2/2/3

24/3

2/3 2 -l_

TW-l)
|{3/1 /2 -(V3)/3}

|{3/x/2 +(V3)/3}
2
K3/2 - 1)

[110]
1

M3/3 /i-(V3)/2r
M3/2 /3 +(\/3)/1 }

-I
2
3

&

'1

kk~ k

JMk
6

V3

i(/i

kk+k
k
kk~k

+i)

/*

-10
1

ukk+ivm Wzk-wvkr

"

I
2

Wik-WVk)

K4 2 +i)

My +(v 3)/ }
3

[001]

My -(V3)/i} Kk
3

63

+i)

v2ol
2

-v^i
2

_Myi+(\/3)/2 >

0-l_

"0

[111]

"0 10"
[001]

.0

0"

2
1_

kk~k
kk+k

0"

J{3/3/i+(V3)/2 } i{3/2 /3 -(V3)/!} K3/3 2 -l)


1

ol

-^ -1

[001]

"0

0'

0-1

[001]

2
1_

.1

0.

VECTOR AND TENSOR ANALYSIS

2.4.

about a Cartesian axis [001] can both be represented

with their inverses

by the matrix
"

[p]=

-1

$s

"

(V3)/2

-(V3)/2

&

3-^

-1
and

....(23)

6~ x =

...(26)

in

which s=-l for the operation

and +1 for the

I"

Pl-tMMM-

K*+l)
-1

tities

matrix
to be

"

Kj-1)

for the

3^ -1 -1

two operators are

6= -1

jc

1
,

x2

and

(7)

and the

related text). Thus,

the operation 3 transforms the co3


2
x 1 x 2 , x 3 while the same
jc into jc
,

operation transforms the indices hjiji z into


specifically

(/Jx+Z^),

For discussions of vector analysis see almost any


textbook of theoretical physics and also [4], page 132

and

2.4.4(5)

(cf.

specific,

ordinates

....(24)
1

and the matrices

well to remind the reader that covariant quanare transformed as post-factors by the inverse

It is

operation 6. The corresponding matrices [P] are then


given by (20).

.(25)

et seq.

For general references

see [35]-[40].

64

in relation to Section 2.4

2.5.

Fourier Theory

In the following discussion the need for brevity will


not permit complete mathematical rigour in the statement of results. Mathematical limitations are included
only when they are of importance in the understanding
of the results or in the efficiency of their application
to crystallographic theory. Almost every textbook
of theoretical physics contains a brief treatment of
Fourier analysis.

This does not mean that the approximation is


n
"close" in any sense other than that of the least squares
theory. See for example the discussion of Gibbs
.

if>

phenomenon in [41]. Expression (5) is known as


BesseVs formula, and from (5) we clearly have BesseVs
inequality
b

%\an \*<[b- a ]-i[\f(x)\*dx

2.5.1.

A
to

Orthogonal Functions
of functions

set

tjj

a< x< b

of a real variable x is said


of functions for the range

n (x)

form an orthogonal

set

.... (1)

S mn is the

of

functions belonging to a certain class in terms of a


certain set of orthonormal functions, that set of
orthonormal functions is said to be complete with
respect to that class of functions and the expansion (4)
all

[Nn Nm (b-a)]-iJMx)L(x)dx=S nm
Kronecker delta defined by

be unique.

will

8m=0(m^);=l(m=n)

(2)

The functions ijjn (x) are said to form an orthonormal


set for the interval if for every n the normalization
factor

If the equality sign in (6) is valid, this expression is


known as ParsevaVs equation.
If Parseval's equation is true for the expansions

if
b

where

....(6)

Nn defined by

detailed discussion of the nature of the convergence of Fourier series is beyond our scope. It is
sufficient to say that if the integral on the right of (6)
is finite and if f(x) has a finite number of discontinuities, the Fourier series with respect to a complete
set
n will converge to f(x) everywhere except at the
discontinuities. At these points the series is not convergent in the usual sense but is summable to the value
ifj

[b-a]-^n,(x)\*dx=N

(3)

r>

has the value unity.


function f(x) defined at every point within the
specified range has a representation in terms of an

Um\{f(x+e)+f(x- 0}

orthonormal set in
orthonormal series.

ifj

by the Fourierf

f(x)=^an

ijj

n (x)

series

or

....(4a)

n
b

an = [(b-a)]-

where

(f(x)tfn (x)dx

.... (4b)

The

set of constants a n are called the Fourier constants


of the function /(x) with respect to the set i/j. These
constants as defined by (4b) have the property of
minimizing the mean square deviation of any number
of terms of the series (4a) from the function f(x).
This minimum deviation is
b

a
b

= [fe-]- 1 f|/(x)|^-2k| 2
J
a

representation of a given function f(x)


(i.e. the series 4a) is the closest approximation in the
least squares sense which can be achieved by means of
arbitrarily selected set of the

set

from the

crystal-

the set e Zrrinx, where n is


integer, positive, negative or zero. The set is clearly
is

any
orthonormal for the range 0<jc<

1, and complete, and


expansions in terms of this set will be periodic with
period unity. Such series are of course the Fourier

page 73.
of functions
2 cos 2-nnx, -\/2 sin 2-nnx,
together with the constant 1 also forms an orthonormal
set for the range 0<x<l and leads to an alternative
presentation of Fourier series.
The detailed discussion of the orthogonality of the
non-denumerable set e 27Tiux where u is not restricted to
integers in the range -co<<oo is beyond our scope
here. Reference must be made to texts on the Fourier
integral theorem.
second orthogonal set of importance to the theory
of Fourier transforms is provided by the set of Hermite
functions <^(ax), where n is a positive integer or zero
and a is an arbitrary parameter. As is often the case
series discussed in 2.5.4,

The

set

....(5)

The Fourier

an

The most important orthogonal


lographer's point of view

[b-a]-i(\f(x)-^an Mx)\ 2 dx
J

...(7)

e-*0

orthonormal functions
65

t Mathematicians are inclined to use the term Fourier Series


for all expansions in terms of orthogonal or orthonormal
functions.
shall confine the term Fourier Series in later
sections to the usual usage in terms of e^inx or the corresponding
cosine or sine series and use the terms orthonormal series or
orthogonal series for expansions in terms of other functions, but
for the present section it will be more convenient to continue
the mathematician's usage.

We

FOURIER THEORY

2.5.

The important

with orthogonal sets, these functions can be denned


by a generating function^
T(x, t)=e*

-^-'r=^Nn

tx 'l 2

<f>

n (ax)t"ln

oo

fr(x)8(x-x )dx=f(xQ)

(8)

properties of S(x) are as follows

....(4)

=o
easy to show that the
form an orthonormal set J over the
range -oo<jc<oo. This is done by integrating the
product T(x, s)T(x, i) with respect to x over the doubly
infinite range and expanding the resulting series in
comparison with the integral of the double series

and

representation of the product. It follows that the


range, provided that
n (ocx) are orthonormal over the

and

Using

this definition

functions

it is

now

in particular

(ax)
<f> n

S(jc)8(jc x

)dx = S(x

(5)

oo
oo

je^Six-xJdx^

.(6)

(f>

A=

V' 2 n n\

need not
but need only include the value x
at which the delta function is non-zero.
The delta function may be defined otherwise than
above. Thus we may write

(9)

By calculating the Fourier transform of (8) with respect


to x (see 2.5.3) it is easy to show that
(iYU V(2t7) M }= IU V(27r)x}e**dx .... (10)
The first few Hermite functions are given explicitly by

Note that

in (3)-(6) the range of integration

be doubly

infinite,

T
Lim

S x (x)=

sin

NMax^locxe-****! 2
N2 2 (ocx)=2(2<x 2x 2 -l)e-"*xtl2
3 3
-3ax)e- a8jc8/2
3 (ax)=4(2a x

^
<f>

Here we cannot say that

JV=2(\A0/

more

The delta function

generally

Nn

larity

ld n T\

a special case

is

i>

of the singu-

functions H> defined by Campbell and Foster

[63].

.(12)

(<XX)
<f> n

equals zero in

(at x^0) S x (x)

integral of the types (3)-(6).

>

(H)
or

._.

(7)

the limit. It oscillates with infinite frequency between


1/ttx, and will thus make zero contribution to any

7V2 2 =8(V^)/
iV3 2 =48(V^)/

nNx

TTX

JV-*oo

In n dimensions the delta function

Note that n (x) defined here differs from that defined


by Campbell and Foster [63]. The latter is

is

defined

by

<j>

S(x)=

The

our notation. Our definition agrees with that of


Courant-Hilbert, Wiener, Titchmarsh [50], etc.

in

2.5.2.

results (3)-(6) then

2.5.3. Fourier

hold for the corresponding

Transforms

..(la)

consider Fourier transforms

and

its infinite

.(8)

Although historically the notion of Fourier transforms arose from the theory of Fourier series, it is
profitable as far as crystallography is concerned to

Consider the function

a)=-^-^ 2/a2

atl

multiple integrals.

The Delta Function

D(x,

Lim e

first.

integral
oo

Basic Mathematics
The function F(u) defined by

2.5.3.1.

\D(x,
<x)dx=l
'

(!*)

the integral equation

oo

Thus the area under the curve D plotted as a function


of x has a constant value unity irrespective of the value
of a. At x=0 the value of D tends to infinity as a
tends to 0, while for x^O, the value of D tends to zero
as a

is

if

we

F( M)= (f(x)e 2 " iuxdx

define

Lim -e-' **
1

is

given by

x^0
;*=o

n
S(x)dx=l
(

.... (16)

(2)
sets and of their generating
t Details of other orthogonal
functions and other properties are given in many places, for

have Dirac's delta function, for which


8(x)=0;

and

oo

S(x)=
shall

.... (la)

00

called the Fourier transform of f(x)

tends to zero.

Thus

we

2 " iux
du
f(x) = (F(u)e-

example [53].
1
range the factor [b -a]- must
t In working with an infinite
be replaced by unity in the above treatment of the orthonormal

....(3)

set.

66

2.5.

Symbolically,

we

equation

write

F(u)=T[f(x))

and

By

FOURIER THEORY

f(x)=T-i[F(u)}

T we mean

....(2b)

indicated in equation 2.5.1 (10) to be characteristic


functions of the operator T with characteristic values

multiplication

(i").

kernel e s

The fundamental mathematical operations as applied


to Fourier transforms are listed in Table 2.5. 3A, which
is modelled on that given by Campbell and Foster; the

T2 [f(x)]=f(-x)=T[F(u)], etc
(3)
The operator T forms a group of order four. Note that
the formulae (1) are not completely symmetrical. They
do exhibit many important symmetry properties which
are of great value, but neglect of the change of sign in
the kernel can lead to considerable trouble.

The
range

F (u)

Fourier cosine transform

0<x<co

is

of f(x) for the

defined by

f(x)=2 \Fc(u) cos 2-nuxdu

notation of the tables in this section parallels theirs,


f(x) corresponding to F(f) in their listing and F(u) to
G(g). In using any tables of Fourier transforms care
must be taken to observe the lack of full symmetry
between the operations T and T' 1 Reference to the
tables indicates that in some cases the symmetry is
complete, while in others the relation A14 (see Table
2.5.3A) indicates the change which must be made in
using a function which appears in the f(x) column as
.

F(u) and vice versa.


In addition to the basic formulae given in Table
2.5. 3A, the following results are of importance. These
are all special cases of the important convolution

.(4a)

o
oo

formulae

F (u)=2

and

\f(x) cos 2-jruxdx

A8 and A9

given in Table 2.5.3A, and are

related to Parseval's equation 2.5.1(6).

.(4b)

The Fourier sine transform Fs (u) of/(x)


is

for the range

(f(x)g(x)dx= [F(u)G(Tu)du

defined similarly by

sin

2nuxdu

oo

.(5a)

jf(x)g(x)dx=JF(u)G(u)du
CO

F (u)=2 \f(x)
s

sin

2nuxdx

and

..(5b)

in particular
oo

oo

We shall make no further use of the cosine and sine


transforms except to note the useful fact that for even
functions f(x)
F(u)=Fc (u)

j\f(x)\

oo

F(u)=iFs (u)

it is

....(6b)

clear that

F(u)=F(-u)

....(7)

and that the real part of F(u) is even and depends only
on the even part of f(x), while the imaginary part of
F(u) is odd and depends only on the odd part off(x).
The characteristic functions of the Fourier transform
are those functions which are a constant multiple of
their

own

teristic

Fourier transforms, i.e. </(w) is a characfunction belonging to the characteristic value

4>(u)=X \ip(x)e 2 " iuxdx

page

81).

2.5.3.2.

Evaluation of Fourier Transforms

beyond the scope of these tables to discuss the


methods which are available for the evaluation of
Fourier transforms. Such methods are discussed in
It is

of Fourier transforms of special


Table 2.5.3B,
of the most important tabulations is

brief table

and a
(8)

list

appended.
The Fourier transforms of three special types of functions are of particular importance in crystallography.

oo

many

not necessarily equal

interest to crystallographers is given in

oo

infinitely

is

detail in the references given in the bibliography.

A if

There are

....(11)

oo

In addition to the theoretical importance of the


convolution formulae A8 and A9, these results are of
central practical importance in many phases of X-ray
diffraction theory.
Since these results are equally
applicable both to Fourier series and to Fourier
transforms, a separate section following those on
Fourier series is devoted to their discussion (2.5.4.10,

the expressions (5) and (6) are often of help in


evaluating Fourier transforms as defined by (1).

a real function of x,

dx =j\F(u)\*du

to $F 2 (u)du.

Thus

is

Note, however, that jf2 (x)dx

....(6a)

and for odd functions f(x)

If f(x)

.... (10)

00

oo

and

.... (9)

oo

oo
oo

f(x)=2 \Fs (u)

We have

oo

oo

0<x<oo

we have already

....(2a)

by the
and integration with respect to the
variable x or u contained in the operand; and by T~ x
we mean the same operation with the kernel e~ 27riux
Thus
the operation

A particular set of great importance are

(8).

the Hermite functions <f>n (-\Z27r)x, which

solutions to the integral

67

2.5.

FOURIER THEORY

TABLE

2.5.3A

Properties of Fourier Transforms

F(u)

/(*)
00

1.

00

/(*)= (V()e-

2w u

*</M=r- [F(u)]

F(u)=jf(x)e*dx=T[f(x)]

2.

C f1 (x)+CMx]

C^M+CMu)

3.1.

f(ax)

F(u/a)/a)
)a

>

is

3.2.

f(x/a)/a

F(a)

4.

/(-*)

F(-)

5.

/(*)/(-x)

F(k)F(-k)

6.1.

f(x-x

e2

6.2.
7.

f8.1.

e-

2wfa

W/ux.

^(w)

F(i/-

*/(x)

^(T)

/1(*)

JFiu-vMrid^JFWGiu-rDdr,

f(x)g(x)

00
00

t8.2.

a positive real constant.

00

00

F()G()

J/fokOc-,)**,-= mx-v)g(v)dv
00

00

00

f9.1.

f(x)g(x)

\F(u+7J)G(rj)dr}=: \F(rftG(v-u)dn

00

00

00

00

mew

f9.2.

jf(x+ v)g(v)dT-=

10.1.

<///<&

2iriuF(u)

10.2.

2irixf(x)

dF/du

11.

S/(x,A)/0A

8F(u, X)/8X

12.1.

00

\f(v)g(v x)dt\

F(u)/27riu

|/(jc)fl?jc

00
u

12.2.

f(x)/2mx
00
A

13.

Jf(w, X)dX

|/(jc,A>A

A.

A.

14.

F(x)

fThe formulae

f(Tu)

given here are typical of the convolution formulae.


is given in 2.5.4.10 (page 81).

by successive application of A4 and A7,

68

A discussion of all the possible formulae of this type, derived

FOURIER THEORY

2.5.

TABLE
Some

2.5.3B

Fourier Transforms

/(*)
2niUtX

1.1.

e~

1.2.

8(x

2.

MV(2*)x}

2.1.

^n(a*)

8(w-u

g2iriuxt

oil

?<f>nW(2n)u}

Note A

HnO-nuja)

Note a

00

/If

'^{e-^dx-l}

,-Wj8M

f?

3.

f(x)~a,\x\<b
=0,

4.

2ab

|*|

NoteB

sin 2Tntbl2nub

>b

/(x)=a(l-|x/6|), |jc|<A

=0,
5.

|jc|

ab(sin rrub/iruby

Note b

(%ab/9)[sin (27Tub/3)J(27rub/3)Y

NoteB

(3ab/4)[sm (irub/2)/(nub/2)]*

Note b

>b

/(x)=a(l-3x 2/6 2),

|x|<Z>/3

=(2>al2){\-2\xlb\+xW), *>/3<|jc|<6
=0, |jc| >b
6.

f(x)=a[l-6\x/b\*+6\x/b\*}, \x\<bJ2

=2a(l-\x/b\)\ b/2<\x\<b

=0,\x\>b
7.

8.

f(x)=a(l-x*lb 2), \x\<b


=0, |x| >&

Note b

m-a[l-3(x/b)*+2\xlb\*\, \x\<b
=0,

9.

(4a6/3).3[sin 2Trub-(2nub) cos 27Tub]/(2Trub)*

ab

|*|>fc

sin TTub 3[sin

mibimb
cos

/(x)-a[l-6(x/A)+8|jc/ft|-3(jc/A)], |*|<*

rrub]

{7TUb) z

nub

Note B

(4ablS).60[2irub(2+ cos 2irub)~3 sin 2nub)li27rubY

=0, |x|>6
10.

Note b

f(x)=ae2*ixl\\x\<b
=0, |*| >&

Aa sin27r^(t/+1/A)

(wA+ 1)

7T

Special cases (p integer)

Xa sin 2rrub

b -pX

71^1)"

'

A=(2P+ l)A/2;

-^fL^
7T

/>i

i\\ii

7T

10.1.

/(x)=a cos

7rjt/2Z>, |*|

<b

(A+ l)

(4aty) cos 2w&/(l ~l6u 2b 2)

=0\x\>b
11.

(t/A+ 1)

,Aacos27ru6

ae-l*l

(2a/a)a 2/(a 2 +47r 2 M 2)

Note a. For the properties of ^n(ax) see equations 2.5.1 (8)-(12).


Note b. Fourier transforms of the types B 3-9 can be evaluated by the methods of 2.5.3.2(6).
of that section in connection with the transforms B 4, 7 and 6 respectively.
69

See examples 1-3

FOURIER THEORY

2.5.

The Fourier transform of a

periodic

function

Example 2

is

discussed in 2.5.4.2 (page 73). We now discuss the


Fourier transforms of "atomic" functions and of

dy

f(x) = l-x* \x\<\

fx =~2x

functions which can be specified in terms of their

jc

Transforms of Atomic Functions

(a) Fourier

single

A/"(

A/< 1 )=2

A/< 2 >=2

:[sin

Note

2ttu2ttu cos 2ttu]

that

(12)

Jd-,

Lim

)dx=% and

;[sin

distribution

is

2ttu2ttu cos 2itu] =

Example

F(u)=^f (u)e

2 " iua i

...(13)

Consider F(u)= (sin ttw/W) 4

3.

(27TZM)

the Fourier transform of Pi(x).


from A5 and A6.1.

This

e -^'"- 4 e

-^iu

are clearly four segments in

Fourier Transforms of Functions specified by their

-2<jc<-1
Kx<0

Consider a function f(x) which is zero outside a


finite range,t and which is continuous with continuous
derivatives except at a finite number of points a* at
which the function and its derivatives may have dis-

0<x<l
\<x<2

We know

continuities.

Lim

{/(-) (a,+e)-/<>

not

fa-*)}
(n)

at a t

it

-2<*<-l

-Kx<0

can

be shown by integrating by parts that

A/< >(a

This

t/TTl1J\
(2-Triuy

IttIIJ
2-niu

A/(3)(aQ

Bo+B^+B^+BsX 3
A +A x+A x 2 +A 3x 3
A A x+A 2 x 2 A 3 x 3
B -B x+B2 x 2 -B3x 3
1

fact

\x\<\

=0

\x\>l

=1(2- W)
=i(4-6x 2 +3|x| 3 )

A/( >(1)
1

F(u)-

(c)

(2iriuy

Fourier Transforms of Empirical Functions

Fourier transforms of empirical functions can be


calculated by methods similar to those used for the
Fourier analysis of empirical functions (2.5.4.5, page

other discontinuities

2+e 2 ) =

\>\x\

=1
-2ttm

2>|*|>1

This function is the self-convolution of the triangular


2
peak function whose Fourier transform is (sin ttuJttu)
step
the
of
which in its turn is the self-convolution
function whose Fourier transform is sin ttu/ttu.

A/< 1 >(-1) = 1

=-2 No

\x\>2
3

f(x)=l-\x\

be described more briefly

f(x)=0

Af<U(0)

f(x)=(2+xy
=l[4-6x 2 -3x 3 ]
=%[4-6x 2 +3x 3 ]
=i(2-x) 3

0<x<\
\<x<2
function may of course

....(15)

(277W) 4

Fourier transforms which can be written in the form


(15) are clearly transforms of discontinuous functions,
and thus (15) can be used to obtain the discontinuities
of f{x) as indicated in the examples.

jc=1

dif-

as follows

{2-rriuY

x=-l
x=0

have

that/< 4 >=0 at all boundary


x 4 must be zero. It is then
to show that the segments of f(x) are

from the

difficult

....(14)

the discontinuity in the th derivative

Example

will

points that coefficients of

A/(") (,)=

*l

which f(x)

ferent forms, as follows

Discontinuities

is

+ ^_4 e 2niu + e 4iriu]

The discontinuities are clearly all in/(3 >, and since F(u)
There
is real, f(x) must have a centre of symmetry.

result follows directly

If

then

given by

(b)

that

(2ttu)

The Fourier transform of such a

is

(2ttu)

j=i

where f(u)

i.e.

/>(*)=2M*-tf*)

= -2

A/< x >=2

= -2

or may not be symmetric. Consider now a


function p(x) which is built up of a number of such
atomic functions p^xa^) with their maxima or arbi,

dx 2

may

at

lx|>l

F(u)=-^ (e- +e2)--^ (-e-2+e )

distribution

trarily specified origins at

x =\

"atomic function" we mean a density


which has a single maximum and falls
monotonically to a negligibly small value on either
side of the maximum. Such an atomic distribution

By a

cPy

=0

discontinuities.

t This condition may be relaxed under special circumstances,


but certain precautions must then be taken in applying the

sin7rw

method

TTU

70

(see [63]).

FOURIER THEORY

2.5.

An alternative procedure consists in fitting the


empirical function as well as possible in terms of the
Hermite functions or other functions whose transforms are known.
75).

2.5.3.3.
Fourier Transforms in
Dimensions

Two and

set

up our

definitions in such a

manner

that the

of F shall be the same,


that is to say we have chosen the co-ordinates x x x 2 x3
etc., u x u 2 u 3 etc., to be dimensionless. Thus a displacement vector x is defined as

of/ and

physical dimensions

Three

x=^x a
i

(16a)

The Fourier transform


form

in three dimensions

is

ex-

where the base vectors a t have dimensions of length.


Similarly the reciprocal vector u having the dimensions

pressible in the

00

of reciprocal length
\F(ux u 2 uz)e~

/(*i*2*a)=|

is

^u^ +u^+ u^du du du


1

u=Ju^*

defined as

....(16b)

....(15a)

and

its

where the reciprocal base vectors a* have dimensions

inversion

of reciprocal length.
In the physical problem of most interest to crystallographers the scattering in a direction * due to a plane
parallel beam of wavelength A in the direction * is

00

F(u x u 2 u z) =

lf(x xx 2 x z )e

^ ^+ u^+"'x^dx dx dx
u

....(15b)

given by

Such Fourier transforms may usually be evaluated by

oo

oo

F(u) = f i L(x)e 2

successive integrations with respect to the individual

The many-dimensional Fourier transform


operation T forms a group of order 4 as in the onedimensional case.
Fourier sine and cosine transforms can also be
defined in two or more dimensions, but they will not
be discussed here.

xdv

= v[[ L(x)e 27riuxdx x dx 2 dx z

variables.

(17a)
)/\, and dv x is an element of volume in x
This latter is given by dv x = Vdx x dx % dx z where
V is the volume of an elementary cell of the triplet
a x a 2 az Thus F(u) is the Fourier transform of Vp(x)
and conversely

where u=(s-s
space.

The mathematical

properties of three-dimensional
Fourier transforms are in every way analogous to
those of the one-dimensional transforms, and every

of Table 2.5.3A can be generalized for three


dimensions. In Table 2.5. 3C some of the most important and less obvious generalizations of Table 2.5.3A

made

explicitly.

\F(u)e- - xdux du 2 duz = |T|f(u>- 2 -Vv


2

i[ f

....(lib)
2,7
Note that the argument (h.jc) of the kernels e M x
must always be dimensionless.
'

Others can easily be carried out

by the reader.
In our discussion of the Fourier transform

oo

oo

^) =

result

are

we have

If the triplet a t consists

TABLE

of orthogonal unit vectors,

2.5.3C

Properties of Three-dimensional Transforms

The numbering corresponds

to that of Table 2.5.3A.

For the other

entries of

Table 2.5.3A the generalizations

are obvious.

/(*)

F(u)

00

1.

00

\F(u)e- 2

/(*)=
j

F(u)=j[jf(x)e 2 ^- Xdx1 dx2 dxz

dux du2 duz

3.1.

Ffra- 1)}

3.2.

F(au)

10.1.

&(x)ldx t

ImUiFiu)

10.2.

2rriXif(x)

dF(u)/8Ui

71

is

any unitary matrix,

i.e.

|a|=l.

2.5.

FOURIER THEORY

the Fourier transform can be expressed in cylindrical

Bessel function (see

or in polar co-ordinates as follows:

s,

Co-ordinates (see 2.4.3.4, page 53)

(a) Cylindrical

2w

00

<f>,

00

r, 6,

are polar co-ordinates in /-space referred

<f>

and zero meridian, and R, 0,


are
corresponding co-ordinates in F-space, then (15a)
becomes

f{s, z)=2tt f (f(S,

Z)JQ (27TsS)e-

2 " izZ

SdSdZ

.... (18a)

f(r

0,

<f>)

kW

with a similar expression for the inverse transform.


In (18a) and (186) below, J (2ttsS) is tne zero order

> $) e

R 2 sin 0dRd0d&

8(x-x

<

.(19)

S 2 =u2 2 b 2 2 +u3 2b 3 2
2

i? ==w 1

6 1 2 + M2 26 2 2 +w3 26 3 2

F{u)

fix)

1.2.

2.5.3D

W+*iW+*sW

<>-

Three-dimensional Fourier Transforms

Notation: s 2 =x 2 2/b 2 2 +x3 2/b 3 2


#*-*!

'

*-*

-2-j?[cos9cos+sinflsinecos

o o o

TABLE
Some

2ir

tr

<x>

Ooo

e~ 2n u

.... (186')

the delta function.

is

to a given pole

00

1.1.

this case the

Polar Co-ordinates (see 2.4.3.4, page 53)

(6)

....(18)

with an obvious form for the inverse transform (156).


lff(s, <f>, z) is independent of <f>, (18) becomes

.(186)

Z)e-WsSco*(*-' +zZlSdSd<PdZ
If

2.

depends only on

F(S, 0, Z)=F(S)8(Z)

where 8(Z)

z)= f f (f(S, 0,

<f>

z)

<f>,

with an analogous inverse. Note that in


three-dimensional transform is given by

00

2.

If f(s,

<f>,

f(s,

[1]).

form

\F(S)J (27TsS)SdS
/C?)=2tt
,-2-j;

z are cylindrical co-ordinates in /-space


referred to a given plane and zero direction, and
S, 0,
are corresponding co-ordinates in F-space,
(15a) may be written
If s,

(18) takes the

5(-

m{\/(27r)x 1 }
m (a i*i)

<f>

<f>

n {V(27T)x 2 }

n (ct 2 x 2)

<j>

<f>

p {V(2")xz}

K{V(27r) Ul }

,-m+n+/^

v (a. 3 x 3)

_,

2.2

m+n+P

TO (277-W 1 /a 1)

<f>

<f>

n {V(2rr)u 2 }

n(27TU2 /<X 2)

(f>

<f>

{V^)u3}

p (2TTU3 /(X 3)

-itR*

6i6 26 3
3.1.

3.2.

f(x)=a,
=0,

\x t \<b,

>6

2ttu-J)x

/(jc)=a, |^ 1 |<6 1

and5 2 <l

=0,\x 1 \>b 1 or
3.3.

f(x)=a

=0
4.

/(jc)=a(l-|r|)

=0
5.

/(*)=a(l-/- 2)

=0

sin 2-nUibi sin 2-nu2b 2 sin 2-nu3b 3

(Sab x b 2 b 3)

>l

/ 2

<1

(477-a6 1 6 2 6 3)

/4

W3
,

r 2 >l

(r*

r 2 <l

(yW

r 2 >l

sin 2iru 1 b 1

J^ttS)

2-ttU^

(2ttS)

\3(sin 2ttR-2ttR cos 2ttR)


)

2-nu3b 3

)(2^|)-4

(2^?
[2(l- cos

^R)-2-nR

sin 2Jl]

_15_
(Snab 1b 2 b 3 /l5) 7^-^[3-(27rR) 2 ] sin 2^/?
\27rR) 5
3(2ttR) cos 2ttR}

r 2 <l
2

2TTU2 b 2

>l

72

2.5.

FOURIER THEORY

with an obvious form for the inverse transform.


is independent of
becomes
<f>)
<f>, (19)

If

00

set

of functions for the periodically repeated range

0<x<l.

f(r, 6,

If in (1)

f(r, 0)=2tt \\F(R,

Q)JQ (2irrR

sin d sin

6)e-

9 9

2nirR

parts,

we

separate Fih) into

its real

and imaginary

i.e.

F(h)=A(h)+iB(h)

00

R 2 sin 0dRdO

.(\9a)

and

if f(x) is

with an obvious inverse transformation from (156).


If f(r, 0, <f>) depends only on r, then the transform

becomes

A(h)=A(h) \
B(h)=-B(h)j
then the results

00

..(2b)

can be rewritten

(1)
ou

f(r)=4* (f(R)

^r*R*dR

.... (19b)

2-nrR

....(2d)

a real function

00

f(x)=A(0)+2^A(h) cos 27rhx+2yB(h)

sin 2-nhx

.(3a)

with the obvious inverse transformation.

with

A(0)=\f(x)dx;

Evaluation of Three-dimensional Fourier


Transforms
The evaluation of Fourier transforms in two or three
dimensions is usually carried out by successive evalua-

A(h)=

(f(x) cos 2-nhxdx

2.5.3.4.

tion of one-dimensional transforms. Fourier transforms for "atomic functions" have exactly the same
properties as the one-dimensional transforms, and the
details of the generalization need not be given here.
No account seems to be available of a generalization
of the method of discontinuities to several dimensions.
However, von Laue (Ann. derPhys., 26, 55, 1936) made
use of Gauss's theorem to transform the volume

Fourier integral into a surface integral for those cases


in which the function/(x) is a constant within a closed
surface and zero outside it. Reference must be made

B(h) =jf(x) sin


si
2-nhxdx

From the general theory of orthogonal functions we


have a number of important results. Bessel's formula
for a partial sum takes the form
i

\\Rx)~%F(h)e-

^\

dx^\\f(x)\ 2dx~y\F(h)^
....(4)

and the

partial

sum is

the closest possible

approximation with the terms used.

Z\F(h)\*<

two- and one-dimensional transforms has been


given by Waser and Schomaker [66] in a paper which
includes a treatment of the relationship between integral and series transforms and many applications of
Fourier transform theory to diffraction problems.
Some examples of three-dimensional Fourier transforms are given in Table 2.5.3D, and reference is made
to further examples in [61], where some transforms are
used as shape functions. See also Section 6.3 for some
crystallographic applications of Fourier transforms.
three-,

h=n

\\f(x)\

dx

....(5)

The equality in (5) (Parseval's equation) holds only


for the complete set of Fourier coefficients.
In Table 2.5.4A are listed the effects on the Fourier
of the application of certain mathematical
operations to /(*). Note the analogy between these
results and those for Fourier transforms. Note too
that there is even less reason to say that the relation
between the periodic function and its coefficients is
symmetrical than there is in the case of the more
general function and its Fourier transform.
coefficients

2.5.4. Fourier Series

Basic Theory
2.5.4.2.
is

also have

If fix)

mean square

We

Bessel's inequality

to the original paper for a discussion of this method.


detailed discussion of the relationship between

2.5.4.1.

....(3b)

a periodic function of period unity, we write

Fourier Transform of a Periodic Function

Consider the Fourier transform J^~(u) of

the Fourier series

f(x)^F(h)e-

f(x)=^F(h)e-*

...(la)

....(6)

h= oo

h oo

00

with h integral and the Fourier coefficients are


;

F(h)^jf(x)e* *dx
i

\f(x)\ dx is infinite, we have first to consider the


00
transform of the function f(x)e-"* tx \ We now write

Since

(lb)

oo

i%

The functions
negative integral

2 " ihx

J^(u)= Lim

which h takes all positive and


values form a complete orthonormal

in

a*Q

73

oo

y2F(h)e-*" ih *e-7'* txte 27riuxdx

J h=~

oo

(7)

2.5.

FOURIER THEORY

TABLE

2.5.4A

Properties of Fourier Series

Note,

(a)

f(x)

a real function,

is

(b)

The numbers correspond

to those of Table 2.5. 3A.

F(h)

/(*)
l

oo

F(A) = f/(jc)c* w '**^xr

f(x)^F(h)e~^ ihx

1.

C1f1 (x)C2 f2 (x)

2.
4.

f(-x)

5.

f(x)f(-x)

6.1.

f(x-x

8.1.

f(x)g(x)

F(/*)F(-A)

)
00

^F(k)G(h-k)
k= oo

F0W)

jf(V )g(x- v )dv

8.2.

9.2.

10.1.

Now

jf(v)g(x+ V )dV

Rh)G(h)

#/<**

-27rihF(h)

cedures which may be adopted. If we let x be a


fraction of the vector period a, such that a vector
distance r along the axis is given by

the integral
oo

= L- *
2

I(u, a)

+2(-/0*jx

r=xa

00

can be rewritten in the form

coefficients the
"" L

dx=~e

a'

form

in the

00

by 2.5.2

(2)

is

given by 2.5.3 (17)

form

u^ua*

....(8)

Now

(lb).

transform Jz?~(u), the vector u

form (la) and the


In the case of the Fourier

the Fourier series will retain the

00

I(u, <x)=e

....(10)

(page 66):

....(11)

which a.a* = l. That is to say, the delta function of


weight F(h) will be located at the points ha* (i.e. h/a).
In the second approach the distance r along the axis
is used directly as a variable and the Fourier series
in

Lim
and

(7)

I(u,

<x)=S(uh)

becomes

J^(u)^F(h)8(u-h)
h

(la) takes the

....(9)

oo

f(r)=^F(h)e- z ihr i<

which is zero everywhere except at the whole numbered


points u=h; and at each such point there is a delta
function of weight F(h) (which may, of course, be

F(A)-i [f(r)e^ ih ^ a dr

Fourier Series for an Arbitrary Period

.... (126)

In this case the Fourier transform with respect to r


as a variable will be a set of delta functions at u=h/a.

not unity, but is


a an arbitrary positive number, there are two proIf the period of a Fourier series

.(12a)

while the Fourier coefficients are of the form

complex).
2.5.4.3.

form

is

74

2.5.

FOURIER THEORY

The first approach is the most usual in crystallography and is in general to be recommended. The
second approach is of importance when the period
must be kept in mind.

2.5.4.5.

Summation
The Fourier

Calculation of Fourier Coefficients

(a) Fourier Series

for the Periodic Repetition of an

at

(a)

N Equidistant Points

series f(x)

of period a

to be

is

N equidistant points ra/N, where N

at the
2.5.4.4.

Numerical Calculations for Fourier

Series

is

assumed to be divisible by 4.f The Fourier


takes the form

summed

an integer
series

then

oo

Arbitrary Function

f(ra/N) = yF(h)e-^ ihr N


h oo
'

Let
(x) be an arbitrary function with Fourier
transform <P (u), the variables x and u being scaled in
terms of unit vectors reciprocal to one another. Now
consider the periodic function
<f>

=c e (raJN)+c (rajN)+s e (ra/N)+s

(ra/N)
....(15)

The four sums

are

N/4

^(x)=2^ (^-)=2^) e_2ff

''

AWa

c e (ra/N)=^C(2p) cos

-( l3a )

InZprjN

p=0

Then

JV/4-1

CO=-

J,<f>o(x-)e
a J n = oo

2 " ihxla

If

c (ra/JV)=2C(2/>+l) cos 27r(2p+l)r/N


P =o

aJ
oo

s e (ra/N)=^?S(2p) sin 27r2pr/N

dx=- L^e^'l'dx

=-<P
a

(h/a)

.(16)

N/4- 1

AT/4-1

....(13*)

(ralN)^S(2p+\)

and the Fourier coefficients are simply the sampling of


the Fourier transform at the points u=h/a with the
appropriate scale factor I fa. Note that there is no
restriction as to the non-zero range of
(x) in this
result: it may be entirely confined to the period or
extend over the infinite range.

sin

2n(2p+l)r/N

In these sums the coefficients C(h) and S(h) are


related to the Fourier coefficients F(h)=A(h)+iB(h) by
the expressions

<f>

The way

in

which

C(h)^[A(sN+h)+A(sN-h)]
s

00

be applied to the
calculation of the Fourier coefficients of a set of atomic
functions, i.e. of a set of structure factors, is discussed
more clearly in terms of the three-dimensional series

S(h) =J^[B(sN+h)~B(sN-h)]
s= 00

in 2.5.4.9 (page 80).

C(0)^A(sN)

(b)

this result is to

The Fourier Series of a Function determined by

00

its

c(^)=2a[{2s+\)NI2]

Discontinuities

The

result for the Fourier series of period unity is


identical with that for the Fourier transform as given

1Z\

*/<'> fa)
.,,,

(2mh)

s=-oo

usually the case, the Fourier coefficients F(h)


are negligibly small for h>NI2 and f(x) is real, the
If,

in 2.5.3 (15):

2-nih

....(17)

00

as

is

expressions (17) take the simpler forms:

C(h)=2A(h): C(0)=^(0); C(N/2)^2A(NI2);


S(h)=2B(h)
....(18)

(27Tih) 2

Note

A/Wfa)

that the sine coefficients B(sN/2)

{lirihY

It is

except that the co-ordinates of the discontinuities can


now be limited to the range 0<a,< 1, and h is integral.
(c) Tabulations of Fourier Coefficients for
Functions

make no con-

tribution to the series at the points ra/N.

.(14)

only necessary to calculate the sums (16) for

the range

0<r<N/4,

since

we have

f(ra/N)=c e +c +s e +s

Various

(f-H

Table 2.5.4B gives a brief list of the Fourier coefficients for a few functions which may be of importance
in crystal structure calculations.

This list may be


amplified by the use of (13) and Table 2.5.3B or any
other table of Fourier transforms. Tables of Fourier

*~e

Co

(e

S e ~rS
.(19)
~\-S e

[(N-r)a/N]=ce +c -se -s

t This assumption is required by the usual strip methods of


Fourier summation. For schemes using other values of
see

series coefficients are also available in [63].

[42].

75

2.5.

FOURIER THEORY

11

1H

a
<N

CO

CO

-r

lR

^
8

*?
t:

r
r

fc

-r

CO

fc

CO

-r

-r

-r

CN

c
at

r*

kJ

5
H

II

II

II

r r

>

<N

fc

~8"

R
at

fc

"o"

"H

II

r .r

In
CU

fS <N

R R

CO

R R

ST

cs cs
II

II

-R R
...

-R

N'
8

<3

R R

CO

CI
8

+
8*

<3

8
<3

o
V

*
v V

V
<

p
52

v g
illS

V V
X X
V V
hH(H*
.1

HV
V x
H V

<3

^
-

V
o

<u
l-l

...

>

K ^
I

V 8
H V
V H
V
I

x?^
V r*

Si?
8 ^~*

>

CO

13

_8^

vrT v

a a

V
V
V
V

~G-~ 8

3*
<S

r4

76

2.5.

FOURIER THEORY

S
X

1
a
5

O
U

co

-h

"2

t
P

in

^
*R

-H

II

R
II

00

"

3:
5.

oa.

qq.

-H

f
8
P

<N

<w

|8
~8"

<

<^

<I

V
V

x
^

v
x
v

o
3

5
-

2 -
2

'-"
I

8
P

T
">

<N

CO

O
o

8
V t>
8 V %
8 35

.3

co
I

Vo

77

T3

"T
-,

-JS

sP
4)

o V
.

x
00.

CO.

"h

CO

*>
<3

t>

<3

FOURIER THEORY

2.5.

The

principles indicated here are directly applicable to

the

summation of two- and three-dimensional

For

If f(x, y)

is

real

we have

series.

F(hk)=F(hk)

....(26)

A(hk) =A(hk) and B(hk) = -B(hk)

.... (27)

details see 2.5.4.7.


i.e.

(b) Calculation

known

at

of Coefficients for a Periodic Function

N Points
of period a

If the function /(a-)

is

known

at the

The

^T^[A(hk) cos 2ir(hx'+ky)+B(hk)


h,

....(20)

are analogous to (16)

sin lirihx+ky)]

oo
....(28)
all

cases two-dimensional Fourier series

are handled in terms of the component one-dimensional series. The application of Fourier transforms

and are

to the determination of the coefficients of a

many-

dimensional series will be illustrated in 2.5.4.9 (page


80) in terms of the three-dimensional series.

JV/4

k=

In almost

NC(h)=C e (h)+C (h)


NS(h)^Se (h)+S (h)

can be written in the form

oo

x=ra/N, the coefficients C(h) and


S(h) defined by (17) and (18) can be directly calculated
from the relations
equidistant points

The four sums

series (24a)

(h)=^c(2q) cos 2-n2qh\N


<7=o

A742.5.4.7. Expansion of Two-dimensional Series in


Terms of One-dimensional Series
Following the suggestion of Beevers and Lipson,

C (h)^c(2q+l) cos 27r(2q+l)h/N


<?

=
..(21)

JV/4-1

Se (h)=^s(2q)

sin

27r2qh/N

the series (28) can be further expanded as follows


00

N/4-1

S (h)=^s(2q+l)

f(x,

sin 2iT(2q+l)h/N

j)=

VV CC(AA:) cos

2-Trhx

cos 2-rrky+

h,k =

<?=o

oo

In these sums the coefficients c(r) and s(r) are given by

^ysS(hk)

sin 2-nhx sin

2-nky+

h,k=l

c(r)=f(ralN)+f(-ra/N)\
s(r)=f(ra/N)-f(-ra/N) )

oo

(22)

Again we need only calculate the sums


range 0<h<N/4, since we have

^>J?CS(hk) cos 2-nhx


h=0k=l

(21) for the

^>J?SC(hk)

sin

2-nky+

sin 27rhx cos 2-nky

(29)

A=l &=0

C^-h\=C (h)-C (h)


e

In this series the summations have been changed from


the doubly infinite range to the singly infinite range,
and the multiplicities are taken care of by the following
expressions

..(23)

(Z-h} = -SJLh)+S

(h)\

Equations (18) tell us that C(h) and S(h) determine the


Fourier coefficients for 0<h<N/2 (with the exception
of B(N/2)) if the coefficients outside this range are
negligible. Otherwise equations (17) establish relationships between the Fourier coefficients (other than
B(sN/2)) through the quantities C(h) and S(h).

Fourier
The function

2.5.4.6.

Series in

Two

CC(hk)=+A(hk)+A(hk)+A(hk)+A(hk)
=2[+A(hk)+A(hk)]
SS(hk) = -A(hk)-A(hk)+A(hk)+A(hk)
=2[-A(hk)+A(hk)]
CS(hk)=+B(hk)-B(hk)+B(hk)-B(hk)
=2[+B(hk)+B(hk)]
SC(hk)=+B(hk)-B(hk)-B(hk)+B(hk)
=2[+B(hk)+B(hk)]

Dimensions

CC(0k)=2A(0k)
SS(0k)=0
CS(0k)=2B(0k)
SC(0k)=0
CC(00)=^(00)

CO

f(x

F(hk) e
y)=Y^
fc=

~ 27Ti(hx+ky)

24)

oo

h,

the most general form for the Fourier series in two


dimensions. Here
is

CC(hO)=2A(hO)
SS(hO)=0
CS(hO)=0
SC(hO)=2B(hO)
SS(0O)=CS(0O)=SC(0O)=0
....(30)

FQik) = f [f{x, y)e

hx+k^dxdy

odd and even terms is


followed, each of the four sums of (29) will lead to
four separate sums of different parity which are then
combined with different signs to give function values
for the sixteen cell "quadrants" by rules which derive
from (19). It is usual, however, to do the expansion
If the practice of separating

.... (246)

The Fourier

may

coefficients are in general

complex and

be written

F(hk)=A(hk)+iB(hk)

.(25)

78

2.5.

in

two

to h

is

parts.

If,

for example,

carried out

first,

we

00

fix,

summation with

shall

FOURIER THEORY

respect

have
CO

y)=yC(x,

k) cos

2nky+ys(x,

elimination

k) sin 2-nky
.(31)

in

which
CO

C(x,

that no term can appear which possesses an antisymmetry element to correspond to a symmetry element in
the plane group of the summation. The process of

Example

by examples.

00

cos 27rhx+J^SC(hk) sin 2-nhx


A=0
h=i
=c e C(x, k)+c C(x, k)+s e C(x, k)+s C(x, k)

CC

....(32a)

ee

and
S(x,

best illustrated

Plane group p2mg with axes at |. The symmetry


elements are then: 2 at H;
in Ov; g in u%. The
elimination is then indicated by the square array

k)=^CC(hk)

is

CS

SC

SS

2g

2m

gm

CO

k)=^SS(hk)
=j- 5(x,
e

sin

k)+s

27rhx+^CS(hk) cos

S(x,

k)+ce S(x, k)+c

2-nhx

S(x, k)

eo

2g

gm

2m

oe

2g

gm

2m

2m

gm

....(32b)

The expansion in range of* is then carried out by rules


analogous to (19) before the summation (31) with
respect to k is carried out. The rules for expansion are
C(x, k)

C
C
C

2g

Remaining terms: CC(ee)(oo); CS(eo)(oe).

Example 2

=c e C+c C+s e C+s C )

C(i-x, k)=c e C-c C-s e C+s


C(^+x, k)=c e C-c C+s e C-s
C(l -x, k)=c e C+c C-s e C-s

oo

Plane group clml.


(33fl)

C;

m in

Ov;

in v;

The symmetry elements are:


and the elimination table reads

and also

=c e S+c
S$~x, k)=c e S-c
S(Hx, k)=c e S-c
S(l~x, k)=c e S+c
S(x, k)

S+se S+s S
S~s e S+s S
S+s e S-s S
S~s e S-s S

all sixteen different

(i.e.

0, 0,

H).

eg

cm

cm

eg

eg

cm

cm

gm

gm

summations

Remaining terms: CC(ee)(oo); CS(ee)(oo).


It should be noticed that there is no inherent advancomputing a two-dimensional series. The presence
of the axis decides the number of terms which have to
be computed whether or not the axis is at the origin.
Symmetry operations of the plane group other than
those listed in Table 2.5.4C do not affect the number
of terms in the summation, but they may reduce the
area of the region for which the function need be
in

in-

volved in the complete expansion of a two-dimensional


series outlined in 2.5.4.7, and it is only in the case
of
symmetry pi that all these terms are required. The
sum CC(ee) possesses all possible centres, planes, and
glide planes which can occur in any possible setting
of any plane group of the plane point groups 1, 2, m,
2mm. In addition this sum possesses all the possible
half-translations

eg

tage to the location of the twofold axis at the origin

Symmetry of the Beevers-Lipson

Expansion
There are in

gm

.(33b)

After the summation (31) over k is completed, the


expansion over the necessary range of y values is
completed by an identical procedure.

2.5.4.8.

gm

The sum CC(ee)

occurs in all Fourier series. In each of the other fifteen


sums, half of the symmetry elements are replaced by
antisymmetry elements (cf. Cochran, Acta, 5, 630,
1952), and the combination of one such term with
CC(ee) will remove those elements from CC(ee) which

do the operations of Table 2.5.4C. In


such plane groups one can only make use of the
symmetry of the classes 2, m and 2mm. This process is
illustrated by an example.
calculated as

Example

Plane group
6 at 00.

p6mm

referred to hexagonal axes with


If the Fourier series in this plane group is

calculated in terms of the hexagonal axes, the only


effective symmetry element will be the 2 axis at
00 and
the series will contain all the terms
and all the
terms SS. Calculation of one quarter-cell will not
exhibit the full asymmetric unit of p6mm. However,

correspond to the antisymmetry elements in the added


term. Table 2.5.4C lists the symmetry and antisymmetry elements of each of the sixteen types of terms in
the Beevers-Lipson summation. The application
of
this permits a rapid decision as to the terms which
will
appear in the summation for any given plane group, in

CC

calculation of the half-cell, which is logical for/?2, will


exhibit the asymmetric unit of p6mm six times.

79

2.5.

FOURIER THEORY

TABLE

2.5.4C

Symmetry and Antisymmetry Properties of Beevers-Lipson Summation

CC

CS

Translations

Axes

Mirror Planes

Glide Planes

|0

0|

00

i0

0i

tt

Ov

Jv

uO

Ov

|v

m0

u\

ee

eo
oe
00

+
+

+
-

+
+

+
+
+
+

+
+
_

+
-

+
+
-

+
+

+
+
+
+

+
+
-

+
+
+
+

+
+
-

+
-

+
+

ee

+
+
+
+

+
+
-

+
+
-

+
+

+
+

+
+

+
+

+
+

+
+

+
_
+
-

+
_
+

+
+

+
+
-

+
+
-

+
+
-

+
+
-

+
+

+
+

00

+
+
+
+

+
+

+
+

+
+

+
+
+
+

+
+
-

+
+

+
+
-

+
+
-

+
+

ee

+
+
-

--+

+
+
+
+

+
+
-

+
+

+
+

_
-

_
+
+

_
-

_
+
+

_
+
+

_
+
+
-

_
+
+

_
+
+
-

00
ee

eo
oe

SS

indicates antisymmetry element

00

eo
oe

SC

symmetry element

indicates

eo
oe

-(-

+
+

00

+
-

_i_

will

be c2mm, for which the elimination table reads


g'm'

2'

gm
2

2'

gm
m'g'

eg'

cm'

cm

cm

g2'

2g

2g'

m'2'

eg'

cm'

cm

cm

*2*

2g

2g'

m'2'

g'm'

gm

gm

2'

2'

from the

original paper.

Fourier Series in Three Dimensions


general Fourier series in three dimensions
most
The
of the form

2.5.4.9.

m'g'
is

be two terms to sum, and if the series is


for one-eighth of the cell, as is usual for
c2mm, three asymmetric units of the p6mm will be
obtained. However, in this case the lattices for the

There

_
+

hexagonal asymmetric unit, values can be obtained on


some points of a mesh finer than that originally
computed.
M. J. Buerger (Am. Min., 34, 771-88, 1949) has
suggested a different approach to the computation of
plane groups having 3, 4 and 6 axes. He suggests
making an asymmetric or centrosymmetric computation for the whole or half-cell, using only the "asymmetric unit" of the data in reciprocal space. He then
develops the full symmetry by appropriate recombination procedures. Further details must be obtained

group p6mm is referred to the orthohexagonal


A=a1 +a2 B=ax a2 the applicable plane group

If the

axes

will

f(x, y,

summed

z)^^F{hkl)e- 1 ^hx+ky+lz)
h,k,l=

in

.... (34a)

which
i

three sub-units will not necessarily coincide with respect to the orthohexagonal cell. However, if data are

F(h,k,l)= [[[f(x,y,z)e

combined from the three representations of the


80

^hx+ky+lz)dxdydz

.(346)

FOURIER THEORY

2.5.

The Fourier

may be

coefficients are in general

complex and

The
F(hkl)=A(hkl)+iB(hkl)

If f(x, y, z)

is real,

F(hkl)=F(hkl)
/)

k, I)

....(37)

The

series (34a)

can be written in the form

00

/(*, y,

z)=y^y{A(h

>

k, I) cos

27r(hx+ky+h)

h,k,l=-ao

+B(hkl)

sin 2Tr(hx+ky+lz)}

.(38)

In general the Fourier coefficients can be evaluated by


generalization of one-dimensional methods. For the
expansion of a three-dimensional summation in terms
of one-dimensional summations see Section 6.5.1.
Unfortunately the method of discontinuities has not
yet been generalized for the three-dimensional case (see
2.5.4.4(6), page 75). The result of 2.5.4.4(a) can, however, be directly generalized to two or three dimensions

variable

<f>

<j>

are integers,

positive,

negative

Then

or zero.

in the integrands tabulated.

The column

will

rise to

Hi

entries 8.1, 8.2,

be referred to below.
The corresponding convolutions in transform space
are identical in form with those in the base space and
are readily obtained from the table as indicated in the
notes to the table. Any entry in the table can be
readily verified as follows. One of the integrands of
the first entry of the second block of the table gives

Consider the triplet a x a 2 a 3 and its reciprocal


a 2 *, a 3 *. Let
(x) be an arbitrary function
of x=x1 ax +x2a 2 -]-x 3 a 3 and O () be the transform of
(x\ where u=u x a x * +u 2a 2 * +u 3a 3 * (2.5.3.3 (page 71)).
Now define the vector n= 1 a 1 + 2 a 2 + 3fl 3 where the
,

17

headed "Reduced Form"

as follows:

triplet <*!*,

by

of Table 2.5.3A are referred to as convolutions of the functions f(x) and g(x) with one another
or of F(u) and G(u) with one another. The German
word Faltung and its English equivalents "fold" or
"folding" have also been used as synonyms for
"convolution."
If it is assumed that/(x) and g(x) are complex functions of the real variable x, which may be assumed to
be a real variable vector in one or more dimensions,
there are sixty-four convolution formulae which may
be derived from formulae 8.1 and 9.1 of Table 2.5. 3A
by successive application of formulae 4 and 7 of that
table. Table 2.5.4D lists the sixteen essentially different transforms which can be obtained from such
formulae together with two possible forms for the
integrand of the convolution. Two additional forms
can be obtained by changing the sign of the running

....(36)

and B(hkl)=-B(h,

eight formulae represented

9.1, 9.2

.... (35)

we have

A(h, k, l)=A(h, ,

i.e.

Properties of Convolutions

2.5.4.10.

written

ifix+vMriM-nFMe-W'+rtgWdudn
= jF(u)e- 27riux Sg(v)e- 2niun dr)du= \F{u)G{u)e- 2" iuxdu

consider

which
j =

verifies the entry in the table.


In dealing with real functions / and g it should be
remembered that F(u)=F(u). There are then only
sixteen forms for the convolution instead of sixty-four.
In many of the applications in X-ray crystallography
the two functions / and g are equal. In such autoconvolutions there are clearly ten different transforms,
which are listed in Table 2.5.4E. This table is also

oo

...(39)
hj

It

oo

then follows thatf

*0iMa)= U\U{x)e 2 "

ih - x

dx1 dx 2 dx 3

grouped to indicate the three different forms which are


assumed by the auto-convolutions of real functions.
The column of Table 2.5.4D headed "Reduced

o
oo

= U^<f>o(x)e 2 ^ xdx 1 dx 2dx 3

^0

Form"
o (h)

....(40)

which h=h l a1 *+h 2a2 *+h 3a3 *. The Fourier coefficients are thus given directly by sampling the transform
<P (u) of
(x) at the whole-numbered points Ui=h t
A particularly important case arises in which is
a function only of the radius r=\x\ given by |x| 2 =
SZfoa,)*,*,. In this case $(h 1 h 2 h 3)=&(h)=&(\h\) and
2
=2S//^.(a i *ai *). We then have by 2.5.3.3 (19b):
|//|
in

<j>

indicates that all sixteen types of convolution

can be interpreted in the same way as a correlation


between the weights of the two functions at points
separated by a distance x. In Figure 2.5.4 two identical
infinitesimals dt\ (length, area or volume) are located at
(q+\x) and (rj\x). The convolution then measures
the product of the weights of two functions at the two
infinitesimals multiplied by the common infinitesimal

<f>

and summed over all values of 17. Both functions are


same origin, but for a given convolution
the function referred to that origin and a particular
referred to the
infinitesimal

which

V is

the unit cell

volume of the

triplet

at

be the function

itself

or

its

inverse

t Note that we have varied the technique from that of


2.5.4.4(a) (page 75) by defining < (x) and *() in terms of
the system a t and
instead of in terms of a unit system as

in

may

a*

before.

81

Both procedures are equally

valid.

FOURIER THEORY

2.5.

TABLE
Forms

Note

The

first

2.5.4D

for the Convolution

Formulae

entry corresponds to

lF(u)G{u)e-^iux du^ Sf(fi)gix-7i)dn^5f(x-yi)giv)dn

The

= !A~V)g(x+v)dv= Sf(x+rj)g(-rj)dn
and fourth convolutions are obtained from those given in the table by changing the sign of 77.

third

Note
Note

An

overrule indicates a negative quantity.


Convolutions in transform space are obtained by interchanging the variables x and u and interchanging

2.
3.

capital

and small

letters.

Reduced Form

Convolution Integrands

Transforms
F(u)G(u)

Av)g(x-v)

Ax-v)g(v)

Av + %x)g(ri-hx)

F(u)G(u)

Av)g(x-v)

Ax-v)g(v)

f(-Q

+ \x)g(T)-\x)

F(u)G(u)

Av)g(x-y)

Ax-v)g(v)

Av~\x)g{r] + \x)

F(u)G(u)

Avteix^v)

Ax-v)g(v)

Av+lx)g(v-lx)

F(u)G(u)

A-n)g(x-rj)

Ax-v)g(j})

AvHx)g(v-lx)

F(u)G(u)

Ai)g{xn)

Ax-v)g(v)

AvHx)g(ri-hx)

F(u)G(u)

fQg^v)

Ax^v)gQ

Av+hx)g(v-^x)

F(u)G(u)

Av)g(x-y)

Ax-v)g(i)

Av~lx)g(r) + lx)

Interchange /and g in preceding block

F(u)G(u), etc.

F{u)G(u)

ffagix^v)

Ax-v)i(v)

AlHx)g(r]-ix)

F(u)G(u)

Av)g(x-v)

Ax^vMv)

Av-ix)g(r)+lx)

F(u)G(u)

A-n)g(x^rj)

Axn)g(n)

AvHx)g(v-lx)

F{u)G{u)

Av)g(x-r})

Ax-v)g(v)

Av+ix^iv-^x)

TABLE
Forms
Note. The

entries in

2.5.4E

for Auto-convolutions

each block reduce to the same form for real functions, in which case the

first

two blocks

are inverses of one another.

Convolution Integrands

Transform

F\u)

Av)Ax-v)

Av)Ax+i)

F(u)F(u)

Al)Ax~rj)

A-n)Ax+rj)

F\u)

ftofc-v)

Al)Ax+ri)

Ax-v)Av)

Ax+v)Av)

Ax-v)Av)

Ax+v)Av)

Av)Ax+v)

Ax-i)M

Ax+v)Av)
Ax+v)Av)

F\u)

Ai)Ax-v)

F(u)F(u)

Ari)Ax~v)

Av)Ax+v)
Av)Ax+v)

F\u)

Al)Ax~ri)

A-i)Ax+i)

|F()|

F(u)F(u)

Av)Ax-v)

A-n)Ax+-n)

Ax-n)Av)

F(u)F(u)

Av)Ax-v)

Ai)Ax+ri)

Ax-^A-n)

Ax+v)Av)

Ari)Ax-ri)

Ai)Ax+v)

Ax+i)Av)

Ax-v)Av)

82

FOURIER THEORY

2.5.

in the origin or

its conjugate complex.


It must be
emphasized that this geometrical interpretation is only
one of many possible. Still more generalized types of
convolution may be set up (Patterson [58]) in which
the correlation expressed by Fig. 2.5.4 is carried out
between a function and those related to it by any of

the crystallographic symmetry operations.


In discussion of Fourier transforms all convolution

doubly infinite, while for periodic functions the integrals are usually taken over a single cell.
integrals are

The most important applications of the convolution


formulae to crystallography depend on the properties
of "atomic functions" (2.5.3.2 (a), page 70).

which the functions F^u) are the transforms of the


For such functions the
convolutions can be written as the various possible
products of the two functions (43) and their conjugates
and inverses. Table 2.5.4F lists the expressions corresponding to the first four entries of Table 2.5.4D.
in

individual functions /(*), etc.

The products corresponding

to the remaining twelve


can be written down by inspection. From Table 2.5.4F we can make the following
statement. The convolution of two functions / and g
which are the sum of
and
atomic functions
respectively will consist of
atomic functions
located at origins whose co-ordinates will be sums or
differences of the co-ordinates of the origins in the
original functions. The convolution atomic functions
will be convolutions pairwise of the original atomic
entries of Table 2.5.4D

N
MN

functions.

In addition to the application of the convolution in


the calculation of vector maps (Section 6.1, page 318)

has also proved of importance in the calculation of


molecular transforms and in the calculation of diffracit

tion

from small crystal particles (Section 6.3, page

TABLE

322).

2.5.4F

Convolutions of "Atomic Functions"

M
Typical Case:

The

F(u)G(u)=^

^F (u)G (u)e 2Hu(a +


i

transforms of convolution atomic


and locations of the corresponding convolution atomic functions (e.g. flj+Z>; ).
table

functions

lists

(e.g. Fi{u)Gj{u))

Fig. 2.5.4

Assume

that/(x), g(x) are of the

form

Transforms

fix)=^fi{x-a x)

and

(*)=]>Wx-6,.)

Transforms of
Convolution

Atomic Functions

....(42)

Location of
Convolution
Atomic Functions

Then, by 2.5.3.2 (13)

(p. 70),

F(u)G(u)
F(u)G(u)
F(u)G(u)
F(u)G(u)

the transforms F(u) and

G(u) are given by

F(u)=2F (u)e 2viua


4
1

and

G(W)=2^(")e2

'"

'r,

''

....(43)

83

FMGM
F^Gjiu)
FiWG&u)

FiWGM

di+bj
<*i-bj

-ai+bj
-di-bj

2.6.

By D. W.

Statistics
J.

Cruickshank
conception

2.6.1. Introduction
2.6.1.1.

that f(x)dx

General Introduction

The assessment of

is

cardinal problem in every experimental science. No


measurement is of any value unless one has at least

some idea of its accuracy.


A single measurement of the magnitude of a quantity
differs by errors from its unknown true value A. The
is

In the hope that it will ease the task of any reader


wishes to study a point in more detail, an attempt
has been made to follow, in a general way, the style of
one of the standard texts. Accordingly the definitions,
notation and sequence of the mathematical matter in
these sections are rather similar to those used by
Cramer in The Elements of Probability Theory [67] and

that, for a given experimental procedure, the

who

possible results of an experiment define the probability


distribution of a random variable . If, for instance,

random

variable has a continuous range of values


supposed that there is a probability density
function /(x) such that f(x)dx is the probability of a
single measurement lying in the range (x, x+dx). Both
the true value A and the probability density f(x) are
unknown. The problem of assessing the accuracy of a
measurement is thus the double problem of estimating
f(x) and of assuming a relation between f(x) and A.
For many purposes the crudest of estimates of
f(x) may suffice a mere glance at a measuring scale
may be adequate to determine limits of error but for
work of precision more formal methods are needed.
Fortunately the theory of probability shows that it is
often unnecessary to estimate the complete form of

the
x,

it is

f(x).

It is

commonly

Mathematical Methods of Statistics [68]. No blame is,


of course, to be attached to Cramer for any mistakes
made here; in any case the present treatment differs
from his in a number of important respects.
2.6.1.2.

sufficient to estimate

(a)

The

probability that one of several mutually exhappen is the sum of the separate

clusive events will


probabilities.
(b)

the variance of the distribution. These


estimates can be made in a straightforward manner

mean and

The

probability of the

S and

combined occurrence of two

the product of the probability of


S and of the (conditional) probability of T on the
assumption that S has happened; or alternatively
it is the product of the probability of T and of the
events,

from the results of a series of experiments.


The problem of what relation to assume between
f(x) and the true value A is a more subtle one, involving
usual procedure, after correction for

Fundamental Rules for combining

Probabilities

only the

particularly the question of systematic errors.

that of an ideal infinite population such


the probability of a member of the

tion problems.

fundamental supposition usually made about the


errors

is

population having the property with a value in the


range (x, x+dx). Similar conceptions occur in the
basic applications of probability in quantum mechanics.
For definiteness the. applications of the theory of
probability in the following sections are described in
terms of the assessment of the accuracy of measurements, but the methods are often applicable in popula-

the accuracy of a measurement

or of quantities derived from measurements

is

T,

is

(conditional) probability of

The

that

known systematic

T has

S on

the assumption

happened.

Hence, if the events are independent, the probability


of the combined occurrence is the product of the
probabilities of the separate events.

suppose that some typical value of f(x),


ordinarily the mean, is the value of A. No repetition of
an experiment will ever reveal the systematic errors, so
that statistical estimates of accuracy take into account
only the random errors. Empirically, systematic errors
can be detected only by remeasuring the quantity with
errors, is to

2.6.2.

One-dimensional Probability Distributions

Discrete and Continuous Distributions


The two simple types of one-dimensional probability
distribution are the discrete, in which the random
variable takes only certain discrete values, and the
continuous, in which both the range and the probability
distribution of the random variable are continuous

2.6.2.1.

a different technique.
In the preceding remarks the concepts of probability
have been applied to the errors of measurements. This
kind of application is frequently needed in the physical

The situation in the biological sciences is


rather different: here the errors in the measurements
themselves are often negligible and the concepts of
sciences.

(though the range may be bounded).


For a discrete probability distribution
probability that will take the value
zation condition is

probability are applied to samples from populations


of plants and animals, each individual in the population being regarded as giving a measure of the property
of interest. In these applications the concept of a
unique true value of a quantity has no place the usual

2>=i

t.

let p { be the
The normali-

(!)

where the summation

84

is

over

all

possible values of

i.

2.6.

STATISTICS

For a continuous probability distribution let f(x)dx


be the probability that will take a value between x
and x+dx. The normalization condition is

Measures of Location
The three most important measures of a

2.6.2.3.

f(x)dx=l

...(2a)

!-

typical

property of a distribution are the mean, the median and


the mode, of which the mean has already been defined.
The median of a continuous distribution is the value
x such that

where a and b are the limiting values of . By denning


f(x)=0 outside the range a<x<b, this may alter-

jf(x)dx=i=jf(x)dx

...(11a)

natively be written

For a

!f{x)dx=\

.(2b)

The mean value, or the expected value, of a function


of the random variable $ is defined as

=y-i

or

and

i=l

00

fc(*)/(*)<&

Xj

....(3)

and continuous distributions respectively.


In particular, the mean
of a distribution is

for discrete

oo

Also,

if

the median

\xf(x)dx

(4)

E(a+b)=aE(0+b

Theorem.

any value between

are

....(5b)

random

variables,

E(ZV )=E(0E(V )

whether

is

The lower
x

....(7)

that value

quartile of a continuous distribution is

(f(x)dx=i

.(8)

moments

for

which

....(\2b)

semi-interquartile range is \(x u ); in a symmetrical distribution this is sometimes (and somewhat


misleadingly) called the probable error.

or

2.6.2.5.

Measures of Skewness

distribution

is

symmetric

if it is

symmetric about

the mean. In a symmetric distribution

are

=a o=l ^=0;

f(jc-/w)'/(*>/jt

ix 2

=a 2 -m

Wr-l+l0W

a r -2-

all

the central

moments of odd order, 2n+1 vanish.


The third order central moment ^ 3 is one of the
simplest measures of skewness. The dimensionless
/j-

(10a)

and generally
J

xu

The

the

between the moments about the origin

^r=r-{

that value

\f{x)dx=l

....(9)

is

00

xu

moments about

are the

/*r={(-"0'}=2/* -#)

f*o

....(12a)

oo

while the upper quartile


(x rf(x)dx

or

oo

central

at

for which

a consequence of the normalization condition,

relations

only one

is

xi

The central moments


mean m and are

and the

(s.d.) a.

while a x =m, the mean.

The

and xjJrX

ju.

Moments

ar ^E(e)^x/Pi

=l

x,

distribution are those values of

If a- is a non-negative integer, the moment of order r


of the random variable is

....(lie)

Measures of Dispersion
The second moment about the origin a 2 is sometimes
called the mean square deviation, and its square root
the root mean square deviation.
The second order central moment 2 is tne variance,
and its positive square root is the standard deviation

variables

2.6.2.2.

how-

2.6.2.4.

E(+ V )=E(Q+E(r,)
....(6)
and t? are independent random

If

If,

....(5a)

E(g-m)=0
-q

...(116)

which f(x) or /^ have maxima. If there


mode, the distribution is unimodal.

E($)=m:

Theorem. If and
independent or not:

is

The modes of a

a and b are constant:

further, since

2a>I

5>=i

or

is

i=\

the median of the discrete distribution.

is

x5

ever,

oo

m=E(^)=^x p

if

'=7

2a<I

g(ij)

E{g(0}=]>,g(Xi)Pi

discrete distribution let the possible values

of i be arranged in ascending order. Then,


value such that

quantity

(10b)

skewness.

85

fxjcr

is

sometimes called the

coefficient

of

2.6.

STATISTICS

The corresponding expansion of log

For unimodal continuous distributions of small


skewness the relation

Mean-mode=3(mean-median)
holds approximately.
Karl Pearson's definition of skewness

Skewness =

....(13)
io g

.(17)

<f>(t) is the characteristic function of a sum of independent random variables with characteristic functions
> 4>n(f) the convolution theorem gives
<i(0> ^2(0>

shown

If

mean mode

distribution

^(o=2-;(/o

is

The continuous

defines the

<f>(f)

semi-invariants or cumulants k.

in Fig. 2.6.2.5

log

exhibits positive skewness.

<f>(t)=

log &(/)+ log

<f>

2 (t)+

log

<f>

n (t)

....(18)

mode

and hence the rth semi-invariant of the sum

is

the

sum

of the rth semi-invariants of the individual distributions


K r =K r

W + K W+

+K r (">

.(19)

the chief reason for the introduction of


no corresponding relation holds in
general for the central moments except for the first

This relation

is

semi-invariants;
three

Fig. 2.6.2.5

m=m +m +
2

2.6.2.6.

Characteristic Functions

The mean value of the random

variable e

tH=fH w +tH

may be

it

The

written
oo

<f>(t)^E(e

ili

)=^e

itx i

Pi

or

\e

the

first

moments

f(x)dx ....(14)

/c

The

/c

first

+an 2

=a =m
x "=o2 =a 2
3 ==a 3-3a 1 a 2 +2a 1

/c 1

The

....(20)

+i" 3

(n)

are

itx

This function of the real variable t is called the characteristic function of the distribution /(x). Apart from a
factor 2tt it is the Fourier transform of the distribution.
The theoretical importance of characteristic func-

{l)

+mn

few relations between the semi-invariants and

oo

tions arises as follows.

a 2 =<r1 2 +a2 2 +

.(21)
s

few relations between the semi-invariants and

the central

moments

are

probability distribution

f{x) of the sum of two independent random variables


and rj is the convolution of their respective distributions ftix) and/2 (x), thus

....(22)

oo

oo

f(x)=jf1 (x-2)Mz)dz=jf2 (x-z)f1 (z)dz


oo

.(15)

Particular One-dimensional Distributions

2.6.3.

oo

The Binomial Distribution

Hence by the convolution theorem, Section 2.5.3.1, the

2.6.3.1.

of (+17) is the product of


the characteristic functions ^(t) of | and 2 (t) of 17.
More generally, the characteristic function of a sum of
independent variables is equal to the product of the
characteristic functions of the variables.
The probability distribution of a sum of independent
variables may thus be found by taking the Fourier
transforms of the individual distributions, multiplying
these transforms together and then taking the inverse
Fourier transform to obtain the probability distribution of the sum.
Assuming the moments exist, the sum or integral
defining the characteristic function may be expanded
for small values of / to give

Let/? be the constant chance of an event in a random


experiment, and let q=\p. The probability of the

characteristic function

<f>(t)

<f>

event occurring r times in n repetitions of the experi-

ment

is

...(i)

(?K
The corresponding

probability distribution in which

the variate takes the values 0,

1, 2,

.,

r,

.,

n with

probabilities
r
1
n
q ,nq"- p,...,(j\p g"-",...,p

the binomial distribution; it is so called because these


probabilities are the successive terms in the binomial
is

expansion of (p+q) n
The mean of the distribution
a 2 =ii 2 =npq, and i* z =npq(q-p).
.

.(16)

where the a r are the moments.


86

is

m=np;

the variance

2.6.

STATISTICS

Distribution

2.6.3.2. Poisson's

*=&+&+...+&

probabilities
Ar

m=m +m +

-A

'3!

2!

distribution may be regarded as a limiting form of


the binomial distribution in which n-^oo and p=X/n.
It is thus applicable to problems involving a large

number of experiments,

in each of

which there

is

constant small chance of an event occurring, or to


problems including a large number of individuals, to
each of whom there is a constant small chance of some
All the semi-invariants of the distribution are equal
to A, so that w=A, o- 2 =A and /x3 =A.

The sum of any finite number of independent


Poissonian variables is itself a Poissonian variable,
with parameter A equal to the sum of the parameters
A x , A2
of the separate variables.
.

2.6.3.3(a).

+m n

mean
(7)

o*=a1 *+az *+

+on *

....(8)

Discussion of these very general conditions will be

found in Cramer, Mathematical Methods of Statistics;


Kendall, Advanced Theory of Statistics, etc., but,
roughly speaking, the only requirements are that each
i must have a finite variance, and the probability of
any & making a relatively large contribution to the
total value of $ must be small.
The Central Limit Theorem makes it plausible to
suppose that if the experimental determination of the
value of a quantity is subject to a large number of
independent sources of small errors, the probability
distribution of the quantity will be normal. This may
be considered the explanation of the fact that observed
distributions are often approximately normal.

happening.

and variance

r\

The

....(6)

tends to the normal distribution, as ->oo, with

e~ x Ae~ A
,

variables subject to certain very general conditions


the distribution of the sum
t

In Poisson's distribution with parameter A the random


variable takes the values 0, 1, 2, 3,
... (oo) with
., r,

The Normal Distribution


The x 2 Distribution
Let 1? i ,...,n ben independent random variables,
each normally distributed with mean and variance 1.
The distribution (for x>0) of
2.6.3.4.

A random variable | is normally distributed if it has


a probability distribution
1

/(*)oV(2tt)

(x-m)''

2<x

(-^)

exp
~"r

(2)

This distribution is symmetrical about its mean m and


it has variance a 2
The mean, median and mode of the

-2^

The mean

deviation,

of a normal variate

[2J
This is known as the x 2 distribution with n degrees of
freedom.

-a=0-7979a
IT

The mean

range

or probable

2.6.3.5.

The

=2.

Distribution, or Student's

variance

1,

and

if

V^pt'/n)*
(4)

and with variance

the variable

-rl n 2
2 2_L
a'=a
l CTi

2_

+0n <V

(C\

,J-=

(P'rf
.(11)

The Central Limit Theorem

The great theoretical importance of the normal


distribution arises from the Central Limit Theorem,
of

the

.(10)

has the distribution

which may be stated as:


Whatever the distribution

Theorem. In particular, if the independent variables


are normally distributed with a common mean m and
a common variance a 2 their arithmetic mean is also
normally distributed about m with variance <r 2/n.
2.63.3(b).

cr

If % and $ lt
., in are w+1 independent random
variables each normally distributed with mean
and

.... (3)

the variance

Distribution

=a1 1 +a 2 2 +
+ aJn
normally distributed with mean
m=a1 m 1 +a2m 2 +
+anmn

m=n and

error

(Section 2.6.2.4) of a normal variate is 0-6745o-.


Theorem. If the set of random variables $ { (/=1, 2,
...,) are independent and normally distributed
with means t and variances a, 2 , the variable

is

(9)

22r

is

semi-interquartile

_*

is

from the mean

E(\tj-m\),

JThe

2.

distribution are coincident.

This is known as Student's distribution with n degrees


of freedom.
As ->oo the distribution tends to the
normal distribution with mean and variance 1.

independent
87

2.6.

F and

The

2.6.3.6.

STATISTICS

z Distributions

., -q n be m+n independent
gm and ^ x
random variables, each normally distributed with

Let l9

mean

.,

and variance

and

1,

The relations between the second order moments


and the second order central moments are
i 20

let

= a 20-'l 2

The

bivariate

= a ll-^1^2

A 02 ==a

02-^2 2

0)
form of the normal distribution has

^ll

the probability density


2

=2

and

l=%li

The

/(*,*)=

variable

277CT 1 O- 2

2 m
2

F=

by

As

2/

The

Uru)

{mx+n)

Let/(x, y)dxdy be the joint probability that and


respectively.

x+dx) and

The normalization condition


00

(y,

We

line.

obtain

E(-q-a-by=ix 20b 2 -2iJ. 11 b+fi02 +(m 2 -a-bm 1) 2


....(10)

which

is

....(1)

value of a function g(,

rj)

is

.... (2)

ma =fa =E(rj)

[x

is

The

line

of

7]

is

(7

=/x

i=0 and

At 2 o =(7 i

2
>

x-m

square regression line of

ym
a2

Oi

which passes through (m x

and the regression


|u 10

....(11)

the regression coefficient of 17 on .


Thus the equation of the mean square regression

moments are the moments about the


/a^E{(-/Wi) r (>7-/n 2 )*}

a ^m 2 -bm 1

is

(4)

are

In particular

and

y-m

cc
.... (3)
rs =E(?, r) )=Ux yf{x, y)dxdy
The mean of the distribution has the co-ordinates
(m t m 2 ) where

central

and

for

b= n = P?*

distribution are
s

=. w -=E()

minimum

^20

E{g(t, v)}= JM*, y)f(x, y)dxdy

The moments of the

Conversely, the

2 ).

mean

is

_\
p

xm

...(13)

ax

coefficient of

on

-q

is jn

n //*

2-

.... (5)
j^02 ==o'2

2
5

where

2.6.4.2.

Multi-dimensional Probability

are the variances of and -q.


2
called the covariance of and -q.

o-

(9)

oo

E{q-g(OY

-q

00

The mean or expected

and

00

y+dy)

defined as

the

mean

sometimes desirable to fit the regression curves


by approximate functions. Thus, we may propose to
find the best linear estimate of -q in terms of i.e. to
find the linear function g()=a+b, such that

00 00

ct

(*)= :

is

y)dxdy=\

mean and

is

is least.

will take values in the ranges (x,

The

the distribution for simplicity being

continuous.

the

It is

avoid repetition we shall consider the probability distribution of two one-dimensional random

on

J/(x, y)dy

a single

To

-q,

-q

2 (x) is

The regression curves of rj on and of on 77 coincide


only when the probability density is concentrated along

Distributions

and

i.e.

F distribution tends to the distribution

Two-dimensional Probability

variables

mean of

where

Multi-dimensional Distributions

2.6.4.1().

2 (x)},

..(13)

m with m degrees of freedom.

2.6.4.

locus of the point {x,


value of rj when =x,

--1

'fr)

Regression Curves

regression curve of the

distribution of the variable z deexp (2z)-=Fis known as Fisher's z distribution.

->co the

of x 2 /

)''

..(8)

The corresponding
fined

l(x-m xy

)*

)l
2.6.4. 1(b).

(12)

has the distribution (for x>0)

f(x)=m 2 n!2

(l-

Ipjx-mjjy-mz) (y-m 2

/<

correlation coefficient of the variables

P-^CT

12

Distributions

and

Space does not permit a


-q

is

....(6)

discussion of multishall consider

full

variate probability distributions.

the probability distribution /(jq,

x2

We
,

dimensional random variables x 2


,

.,
.

xn ) of n one.,

2.6.

The moments of the

Suppose that the values of a one-dimensional ranobtained in a sequence of measurements

distribution are

dom variable

,=&*... &')=

.....
J

STATISTICS

xnrnf{Xl

1
.

J**/

r 1 +r2

where

+rn

is

The

lt

xn)dx x

the order of the

The first order moments

m = lx f(x

.,

dxn

.(14)

*i X2,

moment.

xn)dx 1

.dxn

(15)

moments are the moments about the


., m n ). The following notation will be
the second order central moments

central

mean m(m x
used for

K=PuOiaj=E{{t; i -m i){j -m })}

.,

xn

We shall regard these as a sample of n values from the

are
.,

are

.(16)
)

where p u is the correlation coefficient of & and ,-.


Accordingly A is the variance of & and X i3 the
co variance of & and ,-.
The matrix whose elements are X ti is known as the
variance matrix or moment matrix; it is symmetric and
positive definite. The matrix with elements p u (p H =-\)
is the correlation matrix.
It is also symmetric and
-

distribution f(x) appropriate to the experiment. Even


n is rather large this sample will not be sufficient to

if

obtain a reliable estimate of the whole form of f(x).


Nevertheless, for large n some very remarkable and

important results can be obtained by applying the


Central Limit Theorem. In particular, although we
know nothing of f(x) in advance, provided only that
we can assume that it is a distribution satisfying the
very general requirements of the Central Limit
Theorem, we can say the distribution of the mean x of
the sample is normal, with the same mean m as the
parent random variable and with variance a 2 /n. To
determine the accuracy of the value x, which we obtain
from the sequence of measurements, we require there-"
fore only to estimate a 2
The variance s 2 of the n values in the sample is
.

positive definite.
If y)=a1 i; x +a 2 i; 2

+an

n , the

variance of

2 ^Ea a x a
The

--'XiXi-xV
rrt
It

form of the normal

multivariate

is

..(17)

17

may be shown

that

distribution

E(s 2)=

has the probability density

(3)
.

.(18)

may

For

sample

far probability distributions

all

accuracy of the

have been con-

We

tributions.

measurements introduced in Section 2.6.1.1 and to the


problem of estimating the probability density appro-

2.6.5.2.

priate to a particular experiment.

Analogous

tus

of

is

hold for multi-dimensional

large

it is

dis-

sometimes convenient to avoid

the labour of computing the exact

mean and

variance

of a one-dimensional distribution by grouping the


data. In this method the range of the variable is
divided into a number of intervals of equal length, and
each observation is taken to have the value of the
mid-point of the interval in which it lies. This simplifies the calculations at the price of a little inaccuracy.
On the average the means of the grouped and ungrouped samples are the same, but on the average the
variance p 2 of the grouped data is larger than the
variance s 2 of the ungrouped data. If h is the length of
the intervals the corrected estimate of the sample

of course, to attempt to neutralize the


systematic errors in any appara-

unknown

by making further measurements

results.

results

Sheppard's Corrections

When n is

single measure-

ment tells us almost nothing: it is only by repeating


the measurement a number of times that we can make
some estimate of the distribution f(x).
It is usual,

thus

an adequately accurate estimate of


we can easily derive from the
that we need for an assessment of the

large n this

sidered only in the abstract.


must now return to
the problem of the assessment of the accuracy of

effects

The estimated
is

the variance of x, so that

Large Samples

Thus

be taken as an estimate of a
variance of the mean x of the sample

is

Sampling Distributions

2.6.5.1.

(2)

{-*2 ^(Xi-mdiXi-mi)}

the determinant of the moment matrix


of the distribution and \ iJ are the elements of the
inverse matrix.

2.6.5.

accordingly

1- 1 j-

where det

n-\
n

f(x1 ,...,xn)=(2n)-i"(dttA)-i
exp

..(1)

after altering

details of the

apparatus or, better still, by making


additional measurements with other techniques. We
shall postpone consideration of such methods until
Section 2.6.6.3, as it is more convenient to discuss
first the accuracy of results obtained from repeated
measurements with the same apparatus. This first
discussion necessarily excludes any allowance for

variance

systematic errors.

is

P
89

~&h 2

....(5)

2.6.

STATISTICS

Corrections of this type, which may be made to any


moments of grouped samples, are known as Sheppard's

can be adequately illustrated by supposmean x derived from a


small sample of n values, the distribution of the mean
being normal, f
Repeated measurements with the same apparatus
give no information about the systematic errors of a
particular experiment, so that any estimate of the
accuracy of x derived from the sample values necessarily allows only for the random errors. (The problem
of accuracy when a quantity has been measured by
ciples involved

ing that

corrections.

Small Samples

2.6.5.3.

When

only a few measurements are made it is no


longer possible to appeal to the Central Limit Theorem
to decide the distribution of the mean of a sample. In
such cases the distribution of the mean can be determined only if the parent distribution f(x) is known.
In principle, given f(x), the distribution of the mean
can always be calculated by the method described in
Section 2.6.2.6 for the distribution of a sum of independent variables.
For certain parent distributions, the distribution of
the mean is unusually simple. Thus iff(x) is a normal
distribution with mean m and variance a 2 the distribution of the sample mean is also normal with the same
mean m and variance a 2 jn. If f(x) is a Poisson
distribution with parameter A, the sample mean x also
has a distribution of the Poisson type with 0, 1/n,
2/n, ... as the possible values of x, the probability of

we

are considering a

methods

several

is

discussed in Section 2.6.6.3.)


that the mean Jc has variance

The formal knowledge

o 2 jn is of little help in assessing its accuracy, since we


do not know a exactly. However, we can consider the

random

variable

(Section 2.6.5.3) defined as

xm

t=-

.(I)

where s'=S/\/n=s/\/(nl) is the estimated standard


As has been mentioned, t is distributed
in Student's distribution, sn _ x (t), with n 1 degrees of
freedom (Section 2.6.3.5). Since t involves only the
unknown m and not the unknown a 2 it may be used
to discuss the accuracy of x as an estimate of m.
deviation of x.

x=a/n being

e
Vrr
(a!)

The

Suppose that we may assume that f(x)

is

a normal

In assessing the accuracy of the mean x


of a small sample, we have to allow for the fact that
the estimate S 2 of the variance a 2 off(x)
distribution.

ment

no

longer, as

it

unknown,

....(6)

quantity.

xm

2.6.3.5)

involve the

n 1

unknown a it can be used

accuracy of x.
Sections 2.6.6.1

2.6.6.

degrees of freedom.

The use of
and 2.6.6.2.

is

As

even

if

random variable taking a value in a


we are speaking of the probability

0-99=L

iif)dt

(2)

does not

in discussing the

points x+ts' and x-ts' are then called the 99%


confidence limits. Confidence ranges for 95%, 99%
probabilities for different values of are
and 99-9
values
and 0-1
readily obtainable from the 5 %, 1

The

discussed further in

Statistical Inference

2.6.6.1.

fixed,

+t

distributed in Student's distribution (Section

with

(7)

where s'=S/\/n is the estimate of the standard deviation


is

is

distributed in a x 2 distribution (Section 2.6.3.4) with


n\ degrees of freedom, and hence that the statistic

of x,

mean

Whereas usually we speak of the

of a fixed point being contained in a variable interval,


the interval being specified by the sample values x and
To specify a range of values within which
is
s'.]
likely to lie we may define confidence, or fiducial,
ranges in the following way. For instance, we may
define the 99% range as that interval (x+ts', xts')
probability that it
which is such that there is a 99
includes m. The value of t defining this range satisfies

is

t=-

the

lies in

fixed interval, here

was with a large sample, a fairly


2
2
It can be shown that (n l)S Ja

precise estimate of a 2

is

bability distribution, for the

is

mean

sn _ x (t)dt. [This statedoes not imply that the true mean has a pro-

probability of a

S =J
2

probability that the true

interval {x+ts', x+(t+dt)s'}

of

One-dimensional Confidence Intervals

An

experiment may be undertaken either to determine the value of some hitherto unmeasured quantity
or to obtain a value for comparison with another
estimate of the same or some similar quantity.
In the first case, a typical statement of the results
of the experiment will include an estimate of the mean
value of the probability distribution of the quantity
and an estimate of the accuracy of this determination.
It is worth examining in more detail what can be said
about the accuracy of the determination. The prin-

tv

given in Table 2.6.6A

(p. 94).

One-parameter Significance Tests


Suppose alternatively that we wish to compare the
experimental mean x with a theoretical value so as
2.6.6.2.

examine whether the theory is supported or


opposed by experiment. Again, for simplicity, let us

to

The sample mean will be normal if the parent distribution


normal. Whatever the parent distribution, we may also
reasonably assume that the sample mean is normal if the sample
is sufficiently large (Central Limit Theorem, Sections 2.6.3.3 and
f

is

2.6.5.1).

90

2.6.

suppose that the distribution of x


tentative hypothesis that

is

is

normal.

the true

On

STATISTICS

When

both of the samples are small the


more complicated, but the significance points have been tabulated (e.g. Fisher and
Yates [73]).

the

mean m,

f=-

either or

distribution of

0)

is a random variable distributed in Student's distribution with n~\ degrees of freedom. Let t be the
value of t obtained from a particular experiment, and
let P be the probability that |f|>|/ |very small
value of P indicates that the occurrence of the results
x and s' is very surprising if the hypothesis is true, and

2.6.6.3.

is

Weighted Mean Values and the Detection

of Systematic Errors

When P is so small as to cast doubt on the hypothesis


we may say that x is significantly different from
just how small P has to be for this is quite arbitrary,

So far in our discussions of sampling and of statistical


we have considered only the case in which
the sample values were derived by repetitions of the
same experiment. Suppose, however, that a quantity
is measured by two methods, in one of which the
random variable has the distribution fa (x) and in the
other fb (x). If the means m a and m b of the distributions
differ, either one or both of the methods is subject to
systematic error. On the other hand, if the means
coincide it does not imply that both methods are free
from systematic error, for the error may be the same

and

in both.

inference

we may therefore suspect, or even reject, the hypothesis


that is the true mean m. On the other hand, if P is
not small we conclude that the experimental data are
consistent with the hypothesis, though they cannot

provide evidence to prove that

is

the true value.

a compromise between the dangers of falsely


rejecting a true hypothesis and of too frequently retaining an incorrect hypothesis. Values of P=5 %, 1 %
and 0-1% are commonly used in testing hypotheses,
and are sometimes taken to denote possibly significant,
is

and highly
hypothesis. However,

significant

Suppose first that neither method is subject to


systematic error. Let jc be the mean of n a observations by the first method and a a 2 be the variance of
2
a (x), and let x b n b and o-6 be similarly defined. Since
both distributions have the same mean, the estimate
of lowest variance of this common mean is

significant evidence against a

perhaps wiser to refer to a


level rather than
as being highly significant. Values of t at the various
significance points are given in Table 2.6.6A. The
large values of t when the number of degrees of freedom
is small should be especially noticed. They reflect the
low accuracy of s' as an estimated standard deviation.
In many problems the sample size n exceeds 30,
and so to a high degree of approximation the t
distribution may be treated as normal. In any case,
with large samples our treatment is no longer restricted
to normal parent distributions, for we may then
reasonably assume that, whatever the parent distribution, the mean x is normally distributed. In this case
it is

result as being significant at the 0-1

the probability

P that

P=\
The

values of

|f|>/

the variance of

In practice
2

mean with

dence ranges and significance

levels

'

'

+l/s b z). Confimay be applied as

variance ll(l/s a

in the earlier case.

Formally, however, we may not assume that the two


methods are free from systematic errors. There is no
means of telling how far the systematic errors are
common to both methods, but we can test whether
the systematic errors of the two methods are different
by the significance test for the difference of two means
which uses t defined by 2.6.6.2(5). If a difference of
systematic errors is revealed, we must examine the
experimental procedures in an effort to find the causes.
Should this search fail, it will be no longer proper to
use x as an estimate of the true value of the quantity,

(4)

/=l-960
=2-576

r=3-291
f=3-891

for the discovery of the systematic error implies that


the difference \m a
b is much greater than the stan-

possible to

-m

dard deviation of the random variable f Further,


whether x is near m a or m b is determined by the now
irrelevant aa ab n a and n b
The wisest course is
probably to weight the two methods equally and to
take \(x a +x b) as an estimate of the true value. The
.

'.

"<ft"+o

'

the true

*,

and a b 2/n b by the estimated variances


2
and
of x a_and x b For large n a and n b whatever
fa (x) and fb (x), x will be normally distributed about

compare two experimentally determined mean values and to tesXthe hypothesis that the
true means of each quantity are the same. Let the two
means be x x and x2 with estimated standard deviations
When both samples are large the hypothesis
Si and s 2
may be tested on the normal law by taking
It is

....(7)

we do not know a a and a 6 and we must

replace aa 2 jn a

sa

at the various significance points are

i>=0-l%

jc is

1/(W+A 2)

then

P=0-01%

>

H>$*)l&$

is

'/ exp (-\t*)dt

P=5%
P=l%

ordinary confidence intervals and significance


not applicable to such an estimate.

'' (5)

91

tests are

2.6.

STATISTICS

The discussion of accuracy when a quantity is determined by more than two methods will be restricted
to the following problem. Suppose a total of n
measurements with values x lt x 2
., xn is made on a
quantity by various methods, the ratios of whose
variances, though not the absolute variances, are
assumed known. Accordingly the variance of x t
.

is

varies

called the weight of the observation x,. Assuming


that there are no systematic errors, the estimate, of
is

lowest variance, of the true

x=
The variance of x

ing estimates ur of

(9)

mr

+Wn

The estimated variance of Z can be shown


XWiiXi-x)
s '=2h> 7

....(10)

is

....(13)

minimum.

R is

minimum when

to be

(r=l,...,k)

n 1

.(14)

8ur

.(11)

that

is

statistic

/=

2*Af -0

xm
..(12)

(r-l.

.,*)

When

....(15)

the A t are linear functions of the ur


conditions (15) are a set of simultaneous
equations determining the k unknowns ur

has the Student distribution sn _x {i) (Section 2.6.3.5)


with n 1 degrees of freedom.

If there are systematic errors in the observations

generally, if the

will be an over-estimate of the variance of the


random variable x (i.e. the spread of the values of x
obtained in many repetitions of the whole set of
measurements will be less than implied by s' 2 ). Nevertheless, though s' 2 is no longer the estimated variance
of a random variable, its use through the statistic t
will make some allowance for systematic as well as
s'

random

so that

R=2wA

is

H>!+

and the

., k,
r the true value of one of the parameters (r=l,
and n>k). The least squares method consists in choos-

.+wn

W-.+

residuals

from problem to problem.

m is
+wn xn

mean

the squares of certain residuals or

minimum, f The form of the

In one case the


residuals might be the differences between observed
values and values calculated as a function of the parameters. If the best plane through a number of points
was being sought, the residuals would be the distances
of the points from the plane. Formally, each residual
is a function of one or more observations and of one
or more parameters.
Let Aibea. residual (z'=l, ...,), w t its weight, and

....(8)

an unknown constant and the assumed

sum of

deviations be a

=a/w

where a 2

weighted

and
the

if

an approximate

variate Taylor series.

More

functions of the ur

ur of parameters is known,
first order of a multiEquation (15) is then linear in
'

set

A may be expanded

to the

the (ur ur ').

To

save space

linear case.

we

will consider only the strictly

We may therefore write


k

errors.

Finally,

known

are any

the

linear

A i=gi+Z a ir Ur

we may illustrate by an example the intimate

...(16)

/=!

connection between systematic errors and the true and


estimated values of a quantity. Suppose a particular
molecular bond length is measured both by the electron diffraction method on the gas and by the X-ray
method on a crystal. If the results of the two experiments differ by significantly more than their estimated
random errors several explanations are possible either
there is a difference between the bond lengths in the
solid and gas phases, or there are unsuspected systematic errors in one or both of the techniques. Further
effort must then be directed towards discovering
either a reasonable theoretical explanation of the
difference in the solid and gas phases or the cause of
the unsuspected systematic errors.

where g t

independent of the ur though possibly a


more observations, and the a ir
are either assumed constants or functions of the
observations. If A t is not a function of a particular
parameter ur a ir =0.
is

function of one or

Accordingly

~=a
8u

(17)

ir

so that the conditions (15)

may

be written

?p rs us = c r

...(18)

where
i=\

2.6.6.4.

The Method of Least Squares

and

The method of least squares may be used when a


number of parameters are to be determined from a
larger number of observations. In this method the

Cr^-^WiOirgi

(196)

i'=l

t When the errors of the observations are normally distributed, the method of least squares leads to the same estimates
of the parameters as R. A. Fisher's maximum likelihood method.

parameters are chosen to satisfy the criterion that a

92

2.6.

The

linear equations (18) are

known

STATISTICS

as the normal

to minimize the weighted

Their solutions are

equations.

....(20)

A^lxi+myt+nzi-p

s=\
is

an element of the matrix inverse to

and

(b rs ).

Ix+my+nzp=0

no systematic errors in the observations or in


the residuals. For simplicity, suppose further that the
residuals, which are random variables when conthere are

which

....(21)

an unknown constant, the same for each


can then be shown that the estimates ur
have a multivariate normal distribution (Section
2.6.4.2) whose mean coincides with the true mean
iw=(m 1
., m k) and whose second order moments are
where a

is

residual.

It

E(ur -m r) 2 =b rra 2

The estimated value of a

quite different approach. The best plane must


pass through the weighted centre of gravity of the
distribution of points. Relative to this origin, the
matrix of the weighted second moments

(22b)

is

(ZwiXi 2

-zz&*?
n k

-(23)

EWiXiZt

variable
..(24)

has Student's / distribution (Section 2.6.3.5) with n-k


degrees of freedom.
If there are systematic errors in the observations or
in the residuals (as could occur if insufficient parameters were being employed), b rrs 2 will be an overestimate of the variance of the random variable ur

when

was of the variance of I

(26)
J

(Az^Zi+LXi+Myi-P

in Section 2.6.6.3

.... (27)

where L,
and P are the parameters to be determined.
The normal equations for L,
and P are

systematic errors). Nevertheless,


though s is no longer the estimated variance of a
random variable, its use through the statistic t will make
some allowance for systematic as well as random
errors. In cases where systematic errors are known to
be present the weights ought to be chosen to reflect
2

M+b

b xxL+b xy
x P=c x
b xyL+b yy M+byP=c y
b xL+b y
P=c

....(28a)

M+b

where b xy =J^w i x i y i

trends in the sizes of the residuals rather than being


related to the variances of the residuals considered
only as random variables.
application of the

IiWiZi

from the points to the plane. These distances are

there were

As an example of the

^W^Zi

ZwiXiZi

Sw^

is

s'

calculated, and the required direction cosines are


then given by the characteristic vector (2.1.8.5, p. 12)
with the lowest characteristic value (which is the
minimum second moment of the -distribution).
If the points are nearly coplanar and if n, say, is
known to be the largest direction cosine, the problem
can, however, be solved with a single set of normal
equations by minimizing the weighted sum 'Lw^Az)?
of the squares of the distances parallel to the z axis

where the A t are calculated with the estimates ur (b rr)*s


is thus the estimated standard deviation of u and the
r

(just as

XwiXtyi

Shw, Snyy

/*

/=ur m r
(b rr)h

are not,

by a

....(22a)

E[(ur -m r)(us -m s)]=b rs a 2

....(25b)

The parameters

to be determined.

refinement in crystallography.
The general problem in which the points are not
nearly coplanar can be more conveniently dealt with

is

however, independent, since / 2 +m 2 + 2 =l, so that A t


is not linear in a set (/, m and p, say) of three independent parameters. Formally, therefore, the normal
equations (18) can only be used to determine small
changes to an initial approximate set of parameters,
whose final values are obtained after several successive
applications of the normal equations, as in structure

sidered as functions of the observations, are each


normally distributed and that the weights have been
so chosen that

W^/o ^)

(25a)

m, n and p are the parameters of the plane

/,

To consider the accuracy of the ur suppose first that

the squares of the

In orthogonal co-ordinates

ur =^b"cs

where b rs

sum of

from the plane.

distances

b x =-^w txt
b =2,Wi

....(286)

c x =-'Lw i x i z i

method of

C n = 'LWiZ i

least squares in a case

where each residual involves


one observation and all the parameters, we may mention the application in X-ray crystallography, which is

The required parameters /, m, n and p are then given


+M 2 +\)-K l=Ln, m=Mn, p=Pn. If the

by n=(L 2

discussed fully in Section 6.4.1.


As an example of a case where each residual involves several observations, we may mention the
problem of determining the best plane to pass near a
number of points. Here the observations are the three
co-ordinates of each point (x iy y it zt) and the object is

plane

and

is

to be constrained to pass through the origin,

M are determined by omitting the

in (28a)

and the terms

The condition

in

in the first

last

equation

two equations.

for the equivalence of the minimization


of Hw(Az)i 2 with the minimization of the weighted sum
of the squares of the orthogonal distances (Snyli 2) is

93

STATISTICS

2.6.

2
x AS A Test of Goodness of Fit

that "ZwiAi 2 should be less than the value of the least

2.6.6.6.

significant figure in b xx or b yy
The method of least squares

If we make a large number of observations we may


use the x 2 distribution to test the hypothesis that the
observations have been sampled from a distribution
with probability density /(jc).
The range of the variable x is divided into r intervals
such that each interval contains at least, say, 10 observations. Let n be the total number of observations,

and the normal equations may also be applied in the fitting of approximations to given functions. An example of this was given
In such problems, however, the
notions of probability are irrelevant.

in Section 2.2.1.6.1.

Vi

Multi-parameter Confidence Regions

2.6.6.5.

and Significance Tests

When an experiment results in the

the

number of observations

in each interval

and

/,,

Pi the probability of an observation in the interval It


iff(x) is the probability density. Then, if the number
of observations is large

determination of

several parameters, one-parameter significance tests

nPi)

can be applied to each parameter separately, but it


may be difficult to interpret the experiment as a whole
if some parameters show significant differences and
some not. It is therefore preferable to use a test which
considers all parameters simultaneously, taking into
account their correlations.
Suppose that the experiment provides estimates
x lt x 2
., xn of n quantities (each corresponding to a
mean x in the one-parameter case) whose true values
are m lt m %
For simplicity, suppose that the
., m n
,

multivariate

r- 1 degrees
of freedom. The value of Q obtained from the sample
values is used to test the hypothesis with the ordinary
2
X significance test (Table 2.6.6B).
If it is necessary to determine s parameters of f(x)
from the sample (say, to estimate the mean and
variance of an assumed normal distribution), Q is
distributed like x 2 with rsl degrees of freedom.
is

normal distribution

x lf x 2

.,

xn

is

the

distributed like x 2 (Section 2.6.3.4), with

2.6.4.2(18).

TABLE

As with a 2 \n in
matrix

the one-parameter case, the variance


unknown, but we can estimate it by

is

The

methods similar to those used in the one-dimensional


case. Let a tj be an element of the estimated variance
matrix of the jc's. If the number of measurements in
the sample is large, the a*/s will be adequately accurate

The

estimates.

Section 2.6.6. 1

generalization of the statistic

is

T 2 given

the statistic

The

P%

value

2.6.6A
tv

of the

Distribution

is such that the probability of


exceeding tp is P%.

tv

tp

as a function of n

and

Degrees of
Freedom n

by

T2 =2 jtaViXi-mMxi-m,)

Significance Points

of

P=5%

P=l%

12-71

4-30

636-62
31-59
12-94

....(29)

P=0-1%

=1 7=1

an element of the matrix inverse to (a i}).


With large samples, T2 is distributed as x 2 with n
degrees of freedom (Section 2.6.3.4), and the confidence
where a iJ

is

T2

are those of x 2
Similarly the hypothesis that the true values of the
jc's are tj 01 , 2>
on ma Y be tested by calculating

regions of

j>>o

w (*w-**X**-w)

where the xoi are the values obtained

..-.(30)

in a particular

experiment. From the tables of x (Table 2.6.6B) the


probability that T2 >T 2 may be found. If this is small,
we may reject the hypothesis.
We will mention the distribution of T 2 for small

samples only in the case when p parameters have been


determined from q independent observations by the
method of least squares (as in the determination of

X-ray structure parameters, Section


is

3-18

2-78

63-66
9-92
5-84
4-60

2-57

4-03

6-86

6
7

2-45

3-71

5-96

2-36

3-50

5-40

2-31

3-36

5-04

9
10

2-26

3-25

4-78

2-23

3-17

4-59

12
14

2-18

3-06

4-32

2-14

2-98

4-14

16

2-12

2-92

4-02

18

2-10
2-09

2-88

3-92

2-84

3-85

30
60

2-04

2-75

3-65

2-00

2-66

3-46

00

1-96

2-58

3-29

8-61

ro 2 =2

distributed like

F (Section

n=q-p. Tables of

6.4a).

2.6.3.6),

with

Here

m=p

and

the significance points of the

distribution will be found in

many

(31)

nPi

i=l

joint probability distribution of

statistical texts

20

/p

and

tables.

94

\t\

2.6.

STATISTICS

TABLE
The

The

Significance Points

P% value Xp

is

2.6.6B
2

2
xP of the x Distribution

such that the probability of x 2 exceeding Xp 2

Xp

as a function of n

and

is

P%.

Degrees of
Freedom n

i>=99%

P=95%

P=5%

P=l%

P-0-1%

0-0002
0-020
0-115
0-30
0-55

0-87

1-64

12-59

16-81

22-46

1-24

2-17

14-07

18-48

1-65

2-73

15-51

20-09

24-32
26-12

9
10

2-09

3-32

16-92

21-67

27-88

2-56

3-94

18-31

23-21

29-59

2
3

0-004

3-84

6-64

10-83

0-103
0-35

5-99

9-21

13-82

7-82

11-34

16-27

0-71

9-49

13-28

18-47

1-14

11-07

15-09

20-52

11

3-05

4-58

19-68

3-57

5-23

21-03

24-72
26-22

31-26

12
13

4-11

5-89

22-36

27-69

34-53

14
15

4-66

6-57

23-68

5-23

7-26

25-00

29-14
30-58

37-70

16

5-81

7-96

26-30

32-00

39-25

17

6-41

8-67

27-59

33-41

40-79

32-91

36-12

18

7-02

9-39

28-87

34-80

42-31

19

7-63

10-12

30-14

36-19

20

8-26

10-85

31-41

37-57

43-82
45-32

21

8-90

11-59

32-67

38-93

46-80

22

9-54

12-34

33-92

40-29

48-27

23

10-20

13-09

35-17

49-73

24
25

10-86

13-85

36-42

11-52

14-61

37-65

41-64
42-98
44-31

12-20

15-38

38-88

16-15

40-11

45-64
46-96

54-05

12-88

13-56

16-93

41-34
42-56
43-77

48-28

56-89

49-59
50-89

59-70

26
27
28
29
30

14-26

17-71

14-95

18-49

51-18

52-62

55-48

58-30

Note: These Tables (2.6.6A and 2.6.6B) are based on R. A. Fisher's


Statistical Methods for Research Workers
and Boyd, Edinburgh), 8th Ed., 1941. Acknowledgment is due to the
author and to the publishers

(Oliver

for permission to use this material.

Section 4 of Volume IV (to be published in 1972) of these International Tables


entitled Statistical Significance
Tests contains a discussion of the It-factor ratio, and of tests for consistency
of weight assignment.

95

General References
Compendia of Mathematical Physics
[1]

[2]

[7]

Burington, R. S. Handbook of Mathematical Tables


and Formulae (from Lange's Handbook of Che-

Physikers. (Springer, Berlin, 1925.)


[3] Magnus, W., and Oberhettinger, F. Formeln und
Satzefur die speziellen Funktionen der mathemati-

[8]

[9]

York, 1943.)

See also

Mathematical Tables and Formulae


[5]

[6]

Barlow's Tables of Squares, Cubes, Square Roots, Cube


Roots and Reciprocals. (Spon, London, 1950.)
Handbook of Chemistry and Physics (Chemical Rubber
Co., Cleveland, Ohio, 1914 to date.)
Standard Mathematical Tables (Mathematical Tables
from Handbook of Chemistry and Physics).
(Chemical Rubber Co., Cleveland, Ohio, 1931 to

1931.)

Chambers's Shorter Six-Figure Mathematical Tables. (Chambers, Edinburgh, 1955.)


Pierce, B. O. A Short Table of Integrals. (Ginn,
Boston, 1929.)

Comrie, L.

H., and Murphy, G. M. The Mathematics of Physics and Chemistry. (Van Nostrand,

Margenau,

New

mistry). (Handbook Publishers Inc., Sandusky,


Ohio, 1934 to date.)
Milne-Thomson, L. M., and Comrie, L. J. Standard
(Macmillan,
Four-figure Mathematical Tables.

London,

schenPhysik. (Springer, Berlin, 1948.)


[4]

Lange, N. A. Handbook of Chemistry. (Handbook


Publishers Inc., Sandusky, Ohio, 1934 to date.)

Jahnke, E., and Emde, F. Funktionentafeln mit Formeln und Kurven. (Teubner, Leipzig, 1933, 1938.
Reprinted, Dover, New York, 1943.)
Madelung, E. Die mathematische Hilfsmittel des

J.

[1].

Catalogues of Mathematical Tables


[10]

[11]

date.)

96

Fletcher, A., Miller, J. C. P., and Rosenhead, L.


An Index of Mathematical Tables. (McGrawHill, New York, 1949.)
Mathematical Tables and Other Aids to Computation.
Quarterly journal. (National Research Council,
Washington, D.C., 1943 to date.)

Special References
2.1.1

[27a]

[12]

MacRobert,

[13]

(Macmillan, London, 1947.)


Whittaker, E. T., and Watson, G. N. Modern
Analysis. (Cambridge University Press, 1920.)

T.

M.

Functions of a Complex Variable.


[21b]

Buerger, M. J. Elementary Crystallography. (Wiley,


New York, 1956.)
Burckhardt, J. J. Die Bewegungsgruppen der
Kristallographie.

(Burkhauser, Basel, 1947.)


Matrix-algebraic Development of the
Crystallographic Groups," Zeit. Krist., 88, 413,
1934; 90, 289, 1935; 91, 336, 1935; 94, 100, 1936.

2.1.2

Bromwich,

A. Die Theorie der Gruppen von endlicher


Ordnung. (Springer, Berlin, 1927.)
[30] Wigner, E. Gruppentheorie und ihre Anwendung auf
die Quantemmechanik der Atomspektren. (Braunschweig, 1931; reprint Edwards, Ann Arbor,
[29] Speiser,

T. J. I'a. An Introduction to the Theory


of Infinite Series. (Macmillan, London, 1926.)

[14]

2.1.5

Any

text of higher algebra, e.g.

Barnard,

S., and Child, J. M.


(Macmillan, London, 1949.)

[15]

1944.)

Higher Algebra.

See also

2.1.7

texts

on quantum mechanics

for

See any text on trigonometry and also [6]-[9].


2.2.2

See any text on trigonometry or any account of descripSee also [6]-[9],

2.1.8

tive crystallography for further formulae.

Frazer, R. A., Duncan, W. J., and Collar, A. R.


Elementary Matrices. (Cambridge University

2.2.3

Press, 1950.)
[19]

and many

2.2.1

[17] Bocher, M. Introduction to Higher Algebra. (Macmillan, New York, 1907.)


See also [15], [16], [18] and [19].

[18]

[4]

discussions of group theory.

Chrystal, G. Algebra. (Black, London, 1920.)

[16]

"A

[28] Seitz, F.

Turnbull, H. W.
Matrices, and

Donnay,

J. D. H. Spherical Trigonometry after the


Cesaro Method. (Interscience, New York, 1945.)

[31]

The Theory of Determinants,


(Blackie, London,

Invariants.

1945.)

Wedderburn,

J. H. M. Lectures on Matrices. (Am.


Math. Society, New York, 1934.)
See also [4], [17] and [26].

[20]

2.2.5
[32]

[33]

Burnside,

W.

S.,

and Panton, A. W.

Scarborough,

York, 1947.)
P. Mathematical
Models. (Clarendon Press, Oxford, 1951.)

See any text on differential calculus and also

[2], [6]-[9].

Vorlesung iiber nume-

risches Rechnen. (Springer, Berlin, 1924.)

2.3.2

B. Numerical Mathematical Analysis. (Johns Hopkins, Baltimore, 1950.)


[25] Whittaker, E. T., and Robinson, G. The Calculus
of Observations. (Blackie, London, 1924.)
[26] Willers, F. A. Practical Analysis. (Dover, New
[24]

New

Cundy, H. M., and Rollett, A.

2.3.1

versity Press, 1949.)

Runge, C, and Konig, H.

M. Regular Polytopes. (Pitman Pub-

Theory of

Equations. (Longmans-Green, London, 1928.)


[22] Milne, W. E. Numerical Calculus. (Princeton Uni[23]

S.

lishing Corporation,

2.1.9
[21]

Coxeter, H.

J.

See any textbook of the integral calculus and also

[2].

[6]-[9].

The
[34]

basic tabulation of definite integrals is


Bierens de Haan, D. Nouvelles Tables d'Integrales
Definies.

York, 1948.)
See also [17] and [18].

(Leiden, 1867; reprint Hafner,

New

York, 1957.)
For methods for the evaluation of definite integrals by
contour integration see any text on the theory of functions
of a complex variable, e.g. [12], [13].

2.1.10

See [22]-[26].

2.4

2.1.11

For theory

see [21]; for numerical

methods see

[35] Gibbs, J.
[181

(Yale,

[22]-[26].

W., and Wilson, E. B. Vector Analysis.


New Haven, 1901.) (Vector analysis and

dyadics.)
[36]

2.1.12

ferential

"A Class-room Method for the Derivation of the 230 Space Groups," Trudy Inst.
Krist.

[27] Belov, N. V.

J.

Applications of the Absolute Dif(Blackie, London, 1931.)

Calculus.

(Tensor analysis.)
Sokolnikoff, I. S. Tensor Analysis. (Wiley, New
York, 1951.)
[38] Synge, J. L., and Schild, A.
Tensor Calculus.
(University of Toronto Press, Toronto, 1949.)
[37]

Akad. Nauk. SSSR, No. 6, 25, 1951; translated


into English by V. Balashov, Proc. Leeds
Phil
Lit. Soc, 8, 1, 1957.

97

McConnell, A.

SPECIAL REFERENCES
Wills, A. P. Vector Analysis, with an Introduction to
Tensor Analysis.
(Prentice-Hall, New York,
1938.) (Dyadics also.)
[40] Zachariasen, W. H. X-ray Diffraction in Crystals.
(Wiley, New York, 1945.) (Dyadic treatment.)
For discussions of vector analysis see almost any textbook of theoretical physics and also [4], pp. 132 et seq.
[39]

Robertson,

[60]

Sayre, D. "The Fourier Transform in X-ray Crystal


Analysis" in Computing Methods and the Phase
Problem in X-ray Crystal Analysis (R. Pepinsky,
Ed.). (Department of Physics, Pennsylvania State

[61]

Wrinch, D. Fourier Transforms and Structure Factors,


A.S.X.R.E.D. Monograph No. 2, 1946.

Physical Society, London, 1937.)

University, 1952.)

2.5

Elementary Theory
[41]

Carslaw, H.
Integrals.

[42]

S.
Theory of Fourier's Series and
(Macmillan, London, 1921.)
Practical Treatise on Fourier's Theorem

Tables of Fourier Transforms

Eagle, A. A
and Harmonic Analysis. (Longmans-Green, Lon-

[62]

[44]

Franklin, P. Fourier Methods. (McGraw-Hill, New


York, 1949.)
de la Vallee Poussin, C. Coursd' Analyse. (Louvain,

Erdelyi, Ed.).

[45]

Bochner,

[46]

(Akademische Verlag, Leipzig, 1932.)


Bochner, S., and Chandrasekharan, K.

[47]

Bohr, Harald. Fastperiodische Funktionen. (Sprin-

[48]

Hardy, G.

[49]

(Cambridge University Press, 1944.)


Sneddon, I. N. Fourier Transforms. (McGraw-Hill,

Vorlesung

iiber

Fouriersche Integrate.
[64]

Fourier

Fourier Series.

(American Telephone and Telegraph Co., New


York, 1937.)
Magnus, Wilhelm, and Oberhettinger, Fritz.
Formeln und Sdtze usw., Kap. VIII. (Springer
Verlag, Berlin-Gottingen- Heidelberg, 1948.)

[65]

Sneddon, Ian N. Fourier Transforms, Appendix C.

[66]

Waser,

ger, Berlin, 1937.)

W. W.

(McGraw-

Fourier Integrals for Practical Applications. Bell


Telephone System Technical Publications, Monograph B584, September 1931; reprinted in the
collected works of George Ashley Campbell.

(Princeton University Press, 1949.)

H., and Rogsinski,

1.

York, 1954.)
[63] Campbell, George A., and Foster, Ronald M.

Advanced Theory

Transforms.

Project (A.

New

Hill,

Libraire Universitaire ; Paris, Gauthier-Villars,


1923; reprint Dover, New York, 1946.)

S.

Bateman Mathematical

Tables of Integral Transforms, Vol.

don, 1925.)
[43]

J. M. "X-ray Analysis and Application


of Fourier Series Methods to Molecular Structures," Reports on Progress in Physics, IV. (The

[59]

(McGraw-Hill, New York, 1951.)


Jurg, and Schomaker, Verner.
"The
Fourier Inversion of Diffraction Data," Rev.

Mod.

Phys., 25, 671-90, 1953.

New

[50]

York, 1951.)
Titchmarsh, E. C. Theory of Fourier
(Cambridge University Press, 1937.)

Integrals.

2.6. Bibliography

Tonelli, L. Serie Trigonometriche. (V. Zanichelli,


Bologna, 1928.)
[52] Zygmund, A. Trigonometrical Series. (Mathematical
Monographs V, Warszawa-Lwow, 1935.)
[51]

Statistics

Courant,

R., and Hilbert, D. Methoden der Mathematischen Physik. (Springer, Berlin, 1931.)

See also Bohr [47] and advanced texts on theoretical


and quantum mechanics.

statistics

given here

is

somewhat

similar to that given in [67] and [68]. Other important texts


are [69], [70] and [71]. For a wider view see [72]. Useful
collections of statistical tables are given in [73], [74]

and

[75].

[67]

Cramer, H.

[68]

Cramer, H.

Theory of Orthogonal Functions


[53]

on

The treatment of

The Elements of Probability Theory.


(Almqvist and Wiksell, Stockholm, 1954.)
Mathematical Methods of

Statistics.

(Princeton University Press, Princeton, 1946.)


[69]

Kendall, M. G. The Advanced Theory of Statistics.


Vol. I, 1943; Vol. II, 1946. (Griffin and Co.,

[70]

Whittaker, E.

physics

London.)
Numerical Methods
See [22], [24], [25], [26], [42].
[54] Carse, G. A., and Shearer, G.

and Periodogram

T.,

Observations.
1944.)

Fourier's Analysis

Analysis. (Bell,

London,

1915.)

and Robinson, G. The Calculus of


4th edition. (Blackie, London,

[71]

Wilks,

S.

S.

Mathematical

Statistics.

(Princeton

University Press, Princeton, 1944.)


Application to Crystallography
[55]

Booth, A. D. Fourier Technique in X-ray Organic


Structure Analysis. (Cambridge University Press,

[72]

[73]

1948.)

and Cochran, W. The Determination of


Crystal Structures. (Bell, London, 1953.)

1953.)

[56] Lipson, H.,

[57]

Nowacki, W.

[58]

Patterson, A. L.

[74]

[75]

Statistical Tables

and Formulas. (Wiley,

York, 1952.)

Pearson, E.

S.,

and Hartley, H. O. Biometrika


(Cambridge University

Tables for Statisticians.

"Symmetry Maps, derived from


the |F| 2 -Series" in Computing Methods and the

Phase Problem

Hald, A.

New

Fouriersynthese von Krystallen. (Birk-

hauser, Basel, 1952.)

Wilson, E. B. An Introduction to Scientific Research.


(McGraw-Hill, New York, 1952.)
Fisher, R. A., and Yates, F. Statistical Tables. 4th
edition. (Oliver and Boyd, Edinburgh, London,

Press,

1954.)

Hamilton, W. C.

X-ray Crystal Analysis (R.


(Department of Physics, Penn-

in

Pepinsky, Ed.).
sylvania State University, 1952.)

Statistics

in

Estimation, Hypothesis Testing

(Ronald Press Co.,

98

New

Physical Science:

and Least Squares.

York, 1964.)

Section 3

CRYSTAL GEOMETRY
J.

D. H.

DONNAY AND GABRIELLE DONNAY

page
3.1.

General Relations, valid for all Crystal Systems

3.2.

Triclinic System..

3.3.

Monoclinic System

3.4.

Orthorhombic System

3.5.

Tetragonal System

3.6.

Hexagonal System,

101

106

107
..

108

109
sensu lato

3.7.

Rhombohedral System,

3.8.

Cubic System

3.9.

Hexagonal-Rhombohedral Transformations

sensu stricto

112

116
119

150

General Relations, valid for

3.1.
3.1.1. Definition of

all

Crystal Systems

Terms

Periodicity along

independent directions in w-dimensional space (m<n):

Triperiodicity

Diperiodicity

(m=3, =3)

(m=2, w=2 or

Lattice

Net

Row

Lattice plane
Plane lattice
2-dimensional

Line lattice
1 -dimensional

Synonyms: Bravais lattice


Space lattice
3-dimensional
lattice

3)

Monoperiodicity

(No

(m=l, =1,

Lattice

lattice

3-dimensional

2,

or 3)

periodicity)

m =0,

w =0,

or 3)

1, 2,

Point

row

Lattice point

Node
(French

nceud)

lattice

2-dimensional

-dimensional

translation

translation

translation

group

group

group

Translation
lattice

Period in each case:


Cell

Synonyms: Unit cell


Elementary

Mesh

Parameter

Unit mesh
Elementary

Interval

parallelepiped

Repeat distance

parallelogram

Translation distance

The terms lattice, net and row are used to designate


periodic assemblages of points. The net plane is the
plane that contains a net; the row line is the line that
contains a row. The origin is always taken at a lattice
point. Unless otherwise specified, nets and rows are
considered to pass through the origin. For short,

when

there is no danger of confusion, net and row are


used instead of net plane and row line.

3.1.3.

The Row Line

The row linej [uvw] passes through the origin 000


and the lattice point uvw, where u, v, w are coprime
integers. The parameter of the row is the length of
the lattice vector L(wvw), which is given by the quadratic form
\L(uvw)\ 2 =u 2a 2 +v 2b 2 +w*c 2 +2vwbc cos a

+2wuca cos fi+2uvab cos y


3.1.2. Direct

Direct vectors f:

Reciprocal vectors in
terms of direct vectors

bxc

direction parameters of the row line are the coordinates of the lattice point uvw; in reciprocal space

Reciprocal vectors f:
a*, b*, c*

a, b, c

a*=a.bxc

The

and Reciprocal Lattices

Direct vectors in terms of


reciprocal vectors:

a=

etc.

its direction cosines in terms of the interplanar distance


d(uvw)* are (Fig. 3.1.3):

b*xc*
,

a*.b*xc*'

etc.

Volume of

cell

a*b*c*

d(uvw)*

p*=v

\ cos v*=w d(uvw)*


c*
.

'

'

b*

Applications. Parallel to a row in the direct lattice


there may be an edge, a zone axis, or a co-ordinate

[where bxc is the vector product of b and c, and the


dot denotes the scalar product (see Section
2.4.2)]
with a.b*=a.c*=0, etc., and a.a*=l, etc.

Volume of cell abc


F=c.ax b=a.bx c=b.cx a

d(uvw)*
c A*=w
i*
-*-, cos
cos
ar

axis to central rows in the reciprocal lattice correspond


face normals and straight lines of reflections on a
;

Weissenberg pattern; and to non-central rows in the


reciprocal lattice correspond row lines on a rotation
pattern and festoons on a Weissenberg pattern.

F*=c*.a* x b*=a*b* x c*
=b*.c*xa*

Relation between Cell Volumes:

t
is

The symbols used


here taken as

are defined in Table 2.4.1, Vol.

I,

p. 12.

1.

row line usually needs to be defined in direction only. In


1
the reciprocal lattice, however, it is important to distinguish
non-central row lines, which do not pass through the origin, from

VV*=\
This relation holds provided the lattices are primiI, p. 12, for non-primitive lattices).

central

tive (see Vol.

row

Integers

101

which do.
having no common factor except unity.

lines,

Gen. Ed.

3.1.

Row

normal to reciprocal net (uvw)*.


the empty
indicate the intersections of the plane and the

Fig. 3.1.3.

The black
circlets

[uvw]

They are not

3.1.4.

The Net Plane

it.

From

Applications.

net planef (hkl) n

to

necessarily lattice points.

intercepts n-, n-, n-

tion

Net (hkl) and reciprocal row [hkl]* normal


The black circlet indicates the origin; the empty
circlets indicate the intersections of the plane and the
lines. They are not necessarily lattice points.
Fig. 3.1.4.

indicates the origin;

circlet

lines.

The

GENERAL RELATIONS, VALID FOR ALL CRYSTAL SYSTEMS

h,k,l

coprime integers J, has

on the co-ordinate

of the

is

given the symbol

(1

1 1),

it is

and

h-+k$+l-=n
b

angles

{hkl) the axial ratios are

called unit face or parametral face. Two faces,


each parallel to one co-ordinate axis, may be chosen

axes. Its equan

is

the direction

normal to an indexed face


obtained by (1). If this face

arbitrarily indexed, instead of a single face that

intersects

all

three axes, e.g. (110)


and c:b.

and

(Oil) give

respectively a:b

Once the axial ratios are known, the ratios of the


any face (hkl) can be obtained by (2) from

The perpendicular distance between (hkl) n and


(hkl) n+1 is the interplanar distance d(hkl). It is inversely

indices for

the direction cosines of

proportional to the area A(hkl) of the mesh of the net


A(hkl).d(hkl)=V. Hence d(hkl)=l/\L*(hkl)\.
In direct space the direction cosines of the normal to
the net plane (Fig. 3.1.4) are:

normal.

its

(hkl), as

,d(hkl)

cos

A~h

N.B. If

-;

h,k,l are

cos

,d(hkl)
v

n=k

3.1.6. Relations

the

cos v=l-

not coprime integers, (hkl) x

is

Two

not

3.1.5.

One and

uvw

nets (h^kj^)

[uvw] if

Parallel to a net in the direct lattice

kx
K2

may

be a crystal face, a cleavage plane, or an


X-ray "reflection" plane; to a net in the reciprocal
lattice corresponds a plane normal to an edge of the
crystal, a layer line on a rotation photograph, a
Weissenberg layer or a precession layer.
there

in

Application.

a net plane.
Applications.

Rows

A net (hkl) contains a row [uvw] if hu+kv+lw=0


A face lying in a zone.

jd(hkl)

'

between Nets and

Same Space

Application.

Three nets

row

and

(h 2 k 2 l2) intersect in

h x kx
n 2 k2

hx

lx

lx

'2

h h2

a row

A zone axis defined by two faces.


(h x k x lx ), (h 2 k 2 l2 ), (h 3 k 3 l3) intersect in

if

"2fi 2 l 2

Fundamental Formula

=0

"3^3*3

From the above


3.1.4) we obtain

definition of direction cosines (Fig.

..(1)
fi

Three faces lying in one zone.

t The subscript is used to designate one particular plane of


the family of planes. It indicates the position of this plane with
respect to the origin. Thus the plane (hkl) is the plane passing
through the origin, (hkl)n the nth plane away from the origin,

a:b:c=cos A COS

Application.

cos v

or

etc. [1].

h:k:l=a cos X:b cos

fx,:c

cos v

X Integers having

(2)

102

no common

factor except unity.

Gen. Ed.

GENERAL RELATIONS, VALID FOR ALL CRYSTAL SYSTEMS

3.1.

row

Two

uh+vk+wl=0.

[uvw] lies in a net (hkl) if

Application.

rows

zone containing a

and

[MxViWj]

[w 2 v 2 H'2]

WX
w2

wx
w2

v1
v2

li e i

Although given for tautozonal

Direct Sine Formula

Mi

"l v l

3.1.8.1.

u2

u2

Consider four tautozonal faces (hikJi), where /= 1, 2,


consecutive order. Let the angle between face
normals be u The following relation holds:

v2

lie

3, 4, in

in a net if

<\>

sin

Three zones having a

common

h,

the direct lattice

is

2, 3,

.,

The

in

represented by the lattice point


., of the row [hkl]* in the reciprois normal to the planes; the length

A net plane (uvw)

sin

^ 14

kx

"3

^"3

"2 ^2

hi ki

n2

hi

kx

fc 2

hi ki

a zone

formula can be rewritten as follows


cot

cf>

12

+q

cot

<f>i 4

[2, 3]:

=(P+<l) cot ^13

Pardillo [4] has prepared charts f for the graphical


determination of angles in crystal zones based on the
general formula

ncot 10:m=mcot 10:ll+(n-w) cot 10:01


This

may

[uvw]

is

between two

their

zone

the converse cotangent formula given above,


Fedorov notation. The correspondence

p=m, q=n-m, ^ 13 =angle

be seen by writing

10: mn,

< 12

=angle 10:11,

( 14

=angle 10:01.

Knowing

the indices of the four faces


and the angles between one face and two of the other
three, to find the angle between the first and the fourth
Application.

For accurate results one of the known angles


should be as close to 90 as possible, while the other
or 180.
should not be too close to

faces.

axis.

direct-lattice

is

written in the

containing the origin and lattice


points hkl with uh+vk+wl=0 of the reciprocal lattice
is represented by the row [uvw] in the direct lattice.
The row [uvw] is normal to the net plane (uvw) * of
the reciprocal lattice. The net planes (hkl) of the direct

rows

0=[ 1 v1 w 1 ]:[ 2 v 2 w a ]
given by

tan

/=

V{2(vjw a - wx v 2) 2 a* 2 + 2L(w x u 2 - u^^iujv^- ViU 2)b* c* cos a*}


V*[Zu1 u 2 a 2 +'Z(v 1 w 2 +w1 v 2)bc cos a]
HuiU

or by cos

tfi=

w 2 +w l v 2)bc cos a
a 2 +'Z(v
LJ1
L(W1 V 1 H' 1 ) L(w 2 v 2 h> 2)

where L(vH>)=v/ (2 2 a 2 +2Evw'Z>ccos

coprime): h 2 ^nh 3 +mh x


m and n are integers, often
then reduces to
,

row
co

Harmonic Case

Four faces are harmonic when a line


drawn parallel to one of the face normals,
say 1, intersects the others, 2, 3 and 4, in

and d, so that bc=cd. The indices of face 2 are


the sums, and the indices of face 4 the differences, of
corresponding indices of faces 3 and 1 (not necessarily

<f>

reciprocal-lattice

3.1.8.3.

b, c

a).

between two reciprocal-lattice rows is


The angle
given by similar formulae (see Section 3.2.5).
The angle o> between a direct-lattice row and a

is

Converse Cotangent Formula

sine

W{Q(hkl)}.

is

23

3i

The row

</<

<f>

<j>

which h and k stand for any two of the three indices


k, I, provided they do not lead to indeterminacy.
Application. Knowing all the angles and the indices

3.1.8.2.
3,

V{Q(nh.nk.nl)} of the reciprocal-lattice vector, from


the origin to the lattice point nh.nk.nl, is equal to
\jd(nh. nk.nl). The calculation of d is based on this
relation. It is given for each crystal system.
The mesh area A(hkl) of the net (hkl) is equal to

The angle

sin

between Planes in Direct Space and

Rows in Reciprocal Space, and vice versa


The family of planes (nh.nk.nl), w=l, 2,

lattice lie in

of three of four tautozonal faces, to find the indices of


the fourth face.

Obliquity).

cal lattice.

12

"3 ^3

Remark. The condition for a line [uvw] to be perpendicular to a plane (hkl) is given for each crystal
system under "Twinning" (see also 3.1.9.5, Twin

n=l,

cf>

face.

in

nh.nk.nl,

h
sin

uz v3 w 3

3.1.7. Relations

the Miller

Three rows ["iV^], [u 2 v 2 w 2 ], [u3 v3 w 3 ]


ux v x w x
u 2 v 2 w 2 =0
Application.

faces,

formulae also hold for coplanar zone axes.

a net (hkl) if

A face belonging to two zones.

Application.

Formulae of Miller

3.1.8.

face.

= [uvw]: [hkl]*

cot

<j>

12

.;

1.

hi=nh 3 mh x
., where
The cotangent formula

cot <f>n=2 cot

<f>

13

given by

COS co=

uh+vk+wl

Application. Knowing two of the angles


harmonic quartet, to find the third one.

L(uvw) h*(hkl)

where l*(hkl)=^(Y.h 2 a* 2 +2Lklb*c* cos a*)

(cf.

in

Sec-

tion 3.1.9.5).

t Available through the Spanish National Committee.

103

any

3.1.

Twinning

3.1.9.

GENERAL RELATIONS, VALID FOR ALL CRYSTAL SYSTEMS


sin
is

geometrical.

The

sin

rela-

Of

or with the enantiomorph of

I. In either case,
group) is always centrosymmetric, the lattice of II is congruent to that of I and
can be brought to coincide with it by a rotation. There
is only one such rotation in the triclinic case, whereas

xyz axial cross in the non-triclinic

case, for instance

All possible rotations are tabulated

{x'x, y'y, z'z).

under each system.

sin

Ty

system xyz

Choice of Twin

first

sin
is

Tz

orthogonal, from

Law

row

is chosen as twin axis; in the second


chosen as twin plane. (Some authors
the corresponding twins parallel twin and normal

case the

call

is

twin respectively.)

When the indices uvw of one


integers, this axis

twin

is

axis.

of the rotation axes are


If uvw are not integers,

one must find whether there is a net (hkl) normal to


[uvw] by applying the perpendicularity condition (see
under the appropriate crystal system). If there is such
a net (hkl), this net is twin plane. If such a net does not
exist, that is, if the indices hkl of the plane normal to
[uvw] are not integers, the rotation under consideration
must be discarded as a possible twin operation, f

Twin Obliquity

3.1.9.5.
3.1.9.2.

Tx

all

case the net

several rotations exist in the other cases.

sin

the rotations obtained above, at least one is


a rotation of 180, 120, 90 or 60 about a row, or a
rotation of 180 about the normal to a net. In the

lattice (translation

zz

yy

cos r=(cos xx'+ cos yy'+ cos zz' 1)


3.1.9.4.

so that a rotation will bring II to coincidence either

Let xyz be the co-ordinate axes of I, x'y'z' those of


II, chosen so that their positive senses correspond to
each other. Any rotation that brings the lattice of II
on to the lattice of I brings x' on to x, y' on to v,
z on to z
an operation symbolized (x'x, y'y, z'z)
or brings x'y'z' on to some equivalent octant of the

sin

or, if the co-ordinate

from experimental data independently of any theoretical interpretation. Let I and II be two crystals of a
twin. They are either congruent or enantiomorphous,

sin

-=2

tions given permit the twin operation to be derived

The following treatment

with
as a

xx

[5]

Introduction

3.1.9.1.

Graphical Determination of Rotations

on the stereographic net, the poles of the axes


xyz and x'y'z' To find the rotation axis T and the
rotation angle r that will bring, for example, x'y'z' on
to xyz draw the great circles that are the perpendicular
bisectors of the arcs x'x, y'y, z'z. They have a common
intersection, which is T. The rotation angle t is given

the net (hkl)

is the angle u> between the normal to


and the row [uvw] that is quasi-normal to

where

(hkl) is the twin plane or [uvw] the twin

by any one of the three equal angles: x'Tx, y'Ty,


z'Tz. All possible rotations must be determined before
the appropriate rotation or rotations (see below) can
be chosen to define the twin law.

integers; the

The

Plot,

(hkl),

axis.

Let u'v'w' be the indices of the line that is normal to


and h'k'V the indices of the plane that is

the net (hkl)

normal to the row [uvw]. The unprimed indices are


primed indices generally are not. The
obliquity a> is given by the following gerieral formula,
which simplifies in non-triclinic cases:
uh+vk+wl
N_
COS

3.1.9.3.

From

V(uh'+vk'+wl') V(u'h+v'k+w'l)

where

the data calculate the direction cosines of the

uvw
the system xyz, and
Letting

and

be the indices of a straight line in


u'v'w' the indices of the same line in the system x'y'z',
we have, if the coordinate system is orthogonal,

N=^-(au'+bv' cos y+cw' cos


h

N'=(au+bv cos y+cw cos

ua

rotation axis corresponding to the operation

obtained by letting
u'=v, v'=u, w'=w in the above equations and solving
for uvw, the indices of T, which need not be integers.
If the coordinate system is not orthogonal, replace
the direction cosines in the above equations by the
corresponding absolute direction parameters. The
absolute direction parameters of a line OP through the
(x'y, y'x,

origin

z'z),

in section 2.4.4,

from O.
page

is

k'/b

COS y
cos /3

(Cf. equations (7a)

that

and

I'/c

Its

inverse gives u'a,

v'b,

j8)

jS)

u'a

sin 2 a

vb

wc

COS y

COS ]8
COS a

COS a

sin 2

/J

H>'c|cosycosa cos/3 cosjScosy cosa


(Cf.

(2a)

l/c:

l/c

cosacos^ cosy cos y cos a cos j3

v'b cosacos/8 cosy

is

w'c in terms of h/a, k/b,

k/b

h/a

formula for cos

a>

cos/Scosy cosa
sin 2

given in Section 3.1.7.)

t Cases where none of the rotations would lead to a twin


operation, as defined here, have been reported in the literature
(Heterozwillinge, complex twins, etc.). The evidence for their
existence is not incontrovertible.

55.)

rotation angle t

h'/a

is

are the coordinates of the point

at unit distance

The

for example,

N'

h
or corresponding expressions obtained by cyclic permutations.
The following matrix gives h'/a, k'/b, I'/c as linear
combinations of ua, vb, wc

u'a=ua cos xx'+vb cos yx'+wc cos zx'


v'b=ua cos xy'+vb cos yy'+wc cos zy'
w'c=ua cos xz'+vb cos yz'+wc cos zz'

The

oj

Analytical Determination of Rotations

axes x'y'z' with respect to the axes xyz.

obliquity

obtained from the formulae


104

3.1.

3.1.9.6.

of

GENERAL RELATIONS, VALID FOR ALL CRYSTAL SYSTEMS

V be the volume of the cell of the twin


and v that of the smallest cell of the crystal
lattice. The index of the twin is V/v or V/2v, according
as the multiple cell does not carry any lattice point in
the centre of its body or in the centre of any of its

Twin Index

to

The index of the twin is the ratio of the total number


lattice points to the number of lattice points that

are restored by twinning. If the index

is n,

the fraction

The
by twinning is l/.
restored lattice points, considered by themselves, form
the "twin lattice," which pervades the whole edifice but
may suffer a slight deviation as it crosses the composition surface. The cell of the twin lattice is either
a primitive cell of the crystal lattice, in which case the
of

lattice points restored

Twin plane

does carry such a

lattice point.

This depends

on the mode of centring of the crystal lattice itself.


The index of the twin is given for the various possible
cases in Table 3.1.9.

Donnay

[6]

has given examples of twinning cal-

culations where the obliquity

is

calculated

by the

formula of Section 3.1 .9.5. In any triclinic crystal that


has (010) as twin plane the formula of Section 3.1.7
gives the obliquity o>=[010]:[010]* as follows:

cos (o=l/bb*=l/b

ca sin

jS

A
sinj8

where

A=
=

TABLE
in

Let

faces, or

index of the twin is 1, or a multiple cell of the crystal


lattice. This cell, whose symmetry or pseudosymmetry
governs the description of the twin, is defined: (1) in
the case of a twin axis [uvw], by the parameter of the
row that is the twin axis and by the smallest mesh of
the net (hkl) that is normal or quasi-normal to it;
(2) in the case of a twin plane (hkl), by the smallest
mesh of the net that is the twin plane and by the parameter of the row [uvw] that is normal or quasi-normal

Twin Index

it.

lattice

sin a* sin
sin a sin

j8

jS

sin

y=

sin

a sin

j3*

sin

sin y*.

3.1.9

Terms of S=\hu+kv+lw\

(hkl) quasi-normal to

row

[uvw]

or twin axis [uvw] quasi-normal to net (hkl)

Index

The

The

crystal lattice is primitive (P)

Sodd

S even

S/2

Sodd

S
S

S even

S/2

crystal lattice is one-face-centred (say C):

h+k odd
u+ v and w not both even

h+k

even
S/2

u+v and w both even


The

odd

S/2 even

S/2

S/4

crystal lattice is body-centred (/):

h+k+l odd
u, v,

not

odd

all

Sodd

S
S

S even

S/2

S/2 odd
S/2 even

S/2

h+k+l even
u, v,

The

odd

all

S/4

crystal lattice is all-face-centred (F):

u+v+w odd
h, k, I

u+v+w

not

all

odd

Sodd

S
S

S even

S/2

S/2 odd
S/2 even

S/2

even
h, k, I all

odd

105

S/4

3.2.

System

Triclinic

3.2.6.

3.2.1. Cellf

Quadratic Form

Q hkl =h
V=2abc\/{sm

sin

(sa) sin (s ft)

a*

+k

sin (y y)}

and Interplanar Distance d

b* +l c* 2 +2klb*c* cos a*
+2lhc*a* cos p*+2hka*b* cos y*
2

where 2s=a+ft+y.
3.2.2. Direct Lattice

3.2.7.

P; symmetry

I.

Twinning

3.2.7.1.

Only One

Possible Rotation
(x'x, y'y, z'z)

3.2.3. Reciprocal Lattice

be sin a

az sin

dT=-

COS a* =

COS

sin

cos

sin

j8

cos y cos
ft*

sin

COS

COS y

ft

y*= COS
,

aZ>

sin

3.2.7.2.

Perpendicularity Condition

Plane (hkl) perpendicular to line [uvw]


COS

-{au+bv cos y+cw cos

y
cos

ft

if

a.

ft)

ft

=-(au cos y+&v+cw cos


k

COS y

sin a

V*=a*b*c*
=a*b*c*
=a*b*c*

c*=

sin a

a COS

ft

a)

sm p

=-{au cos ft+v cos <x+cw)

sin a sin j8* sin y*

or

if

sin y*

sin a* sin

ft

sin a* sin

ft*

sin

wa

- sin 2 a+-(cos a cos

ft

COS y)+-(cOS y COS a

cos

ft)

c
3.2.4.

Choice of Direct Cell

The usual convention


Delaunay reduction

is

to use a primitive

cell.

The
h
-(cos a cos

p. 530J), applied to any


primitive cell, affords the easiest method of arriving at

a unique

(Vol.

I,

The edges of the reduced

cell [7].

cell are

ft

cos

the

we

shortest three lattice translations a, b, c that permit


a,

ft,

y to be

all

be

I
k
y)+7 sin 2 ft+-(cos ft cos y - cos a)

>90 and the direction cosines of [1 1 1]

to be all positive or zero. Uniqueness of setting may be


ensured by additional conventions with regard to a, b
and c. For determinative purposes the convention
c<a<b has been adopted in Crystal Data [7], since no
symmetry considerations are involved in the triclinic
system. In deciding finally on the axes and setting of
the unit cell, structural considerations (atomic arrangements, isostructuralism, etc.) have priority.

h
-(cos y cos

No

necessarily perpendicular to a row.

net

is

cos ft)+-(cos ft cos


b

ft

rational

ab cos y

Angle

<f>=(hkl):(h'k'l') in direct lattice,

cos

Twinning Condition
The following ratios must approach
numbers
:

angle <f>=[hkl]*:

cos a)+-sin 2 y

3.2.7.3.

a 2 :b 2 :c 2 be cos a ca cos
3.2.5. Interplanar

equal to inter-row

[h'k'l']* in reciprocal lattice.

hh'a* 2 +kk'b* 2 +ll'c* 2 +W+lk')b*c* cos cc*+(lh'+hl')c*a* cos p*+(hk'+kh')a*b* cos y*


<f>=

V(Qhki-Qh'k'i')

(For definition of

see Section 3.2.6.)

To

obtain the inter-row angle i(i=[uvw]:[u'v'w'] in


lattice, equal to the interplanar angle
ifj=(uvw)*:(u'v'w')* in the reciprocal lattice, replace in
by 0, hkl by uvw, h'k'l' by u'v'w',
the above formula
and starred elements by unstarred elements. This

the

direct

<f>

holds for

all crystal

systems.

Vol.
t the sign = reads "need not be equal to" (see

I,

Table

2.3.1, p. 11).

% Attention is drawn here to the fact that in some copies of


I, p. 534, the diagrams corresponding to the second and
sixth monoclinic reduced cells have been interchanged. The
lettering, the sixth SQUOTO.
second should have the

Vol.

PQRPTR

Gen.
106

Ed.

3.3.

Monoclinic System
3.3.6.

3.3.1. Cellf

a^b^c; a =y=90;

j8>90;

V=abc

sin

Quadratic

Q hkl =h

j3

Q and Interplanar Distance d


+k 2b* 2 +l 2 c* 2 +2lhc*a* cos j8*

Form

a*

dhki=l/VQhki
3.3.2. Direct Lattice

Either primitive, P, or centred (C, A, I); symmetry

2/m.

3.3.7.

Twinning

3.3.7.1.

Two

Possible Rotations

(yfx, y'y, z'z), (x'x, y'y, z'2)

3.3.3. Reciprocal Lattice

a*=l/a sin p, b*=l/b, c*=l/c


a*=y*=90, j3*=180-jS

sin

jS

3.3.7.2.

Perpendicularity Condition

Plane (hkl) perpendicular to line [uvw]


3.3.4.

The symmetry

direction

called b.

is

Two

-(au+cw cos #)= v=-(au cos jS+ov)


I
k
h

lattice

translations (generally the shortest two, in which case


jS<120) in the net perpendicular to b are taken as c

and

if

Choice of Direct Cellf

or

uaj g-i cos p). vbj\

a.

In order to ensure a unique setting, the angle ft


between the positive senses of the c and a axes is
generally chosen obtuse and one more convention is
necessary: either c<a or c>a. The former choice has
been adopted in Crystal Data for determinative pur-

may

Only one net,

Either choice

comply

with structural considerations. J

sin*

p-*c/ {LA CO s /()

(010), is perpendicular to

a row, [010].

Twinning Condition
The following ratios must approach

3.3.7.3.

finally be necessary to

poses.

if

rational

numbers
a 2 :b 2 :c 2 :ca cos p

3.3.5. Interplanar
2

Angle <t>={hkl):{h'k'V)
2

(cf. 3.2.5)

hh'a* +kk'b* +ll'c* +(lh'+hr)c*a* cos


cos <=VyQhkl-Qh'k'l')

j8*

Remark. If only b 2 :c 2 :ca cos jS are near rational


numbers, only (hQl) nets are quasi-perpendicular to
rows.

t Standard setting, b axis unique (by decision of the Second International Congress of Crystallography,
Gen. Ed.
special purposes, however, the setting c axis unique is permitted (see Vol. I).

Stockholm, 1951). For

% If the chosen setting differs from that used for descriptive purposes in Volume I (labelled "Standard" in Vol. I, Table 6.2.1),
the data given there for equivalent positions, structure factor formulae, diagrams, etc., cannot be applied without an appropriate
transformation.

107

3.4.

Orthorhombic System

3.4.1. Cell

3.4.6.

Form Q and Interplanar


Q hk i=h 2a* 2 +k 2b* 2 +l 2 c* 2

Quadratic

a^b^c; a=^= y =90; V=abc

*hkl'-

Primitive (P); one-face-centred (C, A or B); bodycentred (/) all-face-centred (F) symmetry 2/m 2/m
;

2/m.

'

3.4.3. Reciprocal Lattice

,*^-R*

=90

P*

3.4.4.

The

Four

Possible Rotations

x'y'z' to coincide

with xyz, xyz, xyz, xyz

3.4.7.2.

Perpendicularity Condition

Plane (hkl) perpendicular to line [uvw]

Choice of Direct Cell

symmetry directions are taken as cell


ensure uniqueness of setting for determinative purposes they are labelled in Crystal
Data [7] so
edges.

V(h 2b 2c 2 +k 2c 2a 2 +l za 2b 2)

Twinning

3.4.7.

3.4.7.1.

a*=l/a,b*=\/b,c*=l/c

abc

3.4.2. Direct Lattice

Distance

a2

three

b2

if

c2

To

c<a<b.
The final choice of

that

setting
structural considerations,
f

may

be determined by

Only three nets are perpendicular to rows,

viz.

(100), (010), (001) perpendicular to [100], [010], [001]


respectively.

Twinning Condition
The ratios a 2 :b 2 :c 2 must approach rational numbers.

3.4.7.3.

3.4.5. Interplanar

cos

Angle

<f>=(hkl):(h'k'I') (cf. 3.2.5)

If only one of these ratios is near a rational number,


only the nets in the corresponding zone are quasiperpendicular to rows.

hh'a* 2 +kk'b* 2 +ll'c* 2


<f>-

V(Qhki-Qh'k'i')

t If the chosen setting differs from that used for descriptive purposes in Vol. I (labelled "Standard" in Vol. I, Table 6.2.1), the
data given there for equivalent positions, structure factor formulae, diagrams, etc., cannot be applied without an appropriate
transformation.

108

3.5.

Tetragonal System

3.5.1. Cell

and Interplanar Distance d

Q hk iHh 2 +k 2)a* 2 +l 2 c* 2

3.5.2. Direct Lattice

Form

Quadratic

3.5.6.

a=b*c\ a=j8=y-90; V=a 2 c

ac

hkl

symmetry Ajm 2/m 2/m

(or C), / (or F);

Given h 2 +k 2
3.5.3. Reciprocal Lattice

3.5.6).

Twinning

3.5.7.

a*=b*=l/a, c*=\[c

Eight Possible Rotations

3.5.7.1.

a * =j8* =y *=90 o

~V{(h 2 +k 2)c 2 +l2a 2}


find h and k (see Table

x'y'z' to coincide with xyz, xyz, xy2, xyz, yxz, yxz,


3.5.4.

yxz, yxz.

Choice of Direct Cell

The smallest cell with full lattice symmetry is chosen


either

3.5.5. Interplanar

cos

Angle
,

Plane (hkl) perpendicular to line [uvw]

a2

<f>=(hkl):(h'k'l') (cf. 3.2.5)

<f>=-

Given a plane (hkO), find the angle


which it makes with (010) (see Table

(001)

arc tan (h/k)

=<f>

The

TABLE
<j>

Case

12

43
20

6
7

28

11

19

12
14

32
2

15

15

15

57
26
33
48

18

20
21

23
23
26
29
29
30
32
33
35
36
37
38
39

40
45

must approach a rational number.

Zone

h<k

No condition

1.

Case

2.

(h+k) even

020

110

110

10
190
180
170
160
150

190
170
150

290
140

...

280

3110
...

270

130

130

380

250

12

58
34

Twinning Condition

ratio c 2 :a 2

3.5.5

010

if

c2

perpendicular to [001] and (hkO) to [hkO].

in the Tetragonal

^=(010) :(hkO), with


<f>

is

3.5.7.3.

3.5.5).

Interplanar Angles

0'

a2

(hh'+kk')a* 2 +ll'c* 2
V\Qhkl'Qh'k'l')

Perpendicularity Condition

3.5.7.2.

(not C) or / (not F).

...

370

4 10

370

490
120

...

45

58

590

470

350

41

350
580

230

32
52
52

...

570

680

450
560

36

460
570

340

40
48

240

590

...

670

110

110

109

790

3.5.

TETRAGONAL SYSTEM

TABLE

3.5.6

Tetragonal Quadratic Forms. Given h 2 +k 2 , to find h and k

h 2 +k 2

2
4

2
2
2

h 2 +k 2
90
97
98

13

16
17

4
4

18

20
25
26
29
32
34
36
37

40
41

45
49
50
52
53
58

9
7

100

104
106
109

10
8

10
10

2
5

10

10

117

4
6

121

11

11

122
125

11

10

h 2 +&
+k 2

193
194
196
197

12

13

/*

14
14

200

14

2
10 10
11
9

116

202
205

14

13

208

12

212

14

218

13

221

14

11

10

h 2 +k 2

290

17

k
1

13 11

292
293
296
298

16

17

14 10

17

h 2 +k 2

392
394
397

14 14

400

20

401

20
20

15 13
19

16 12

18

2
9

20

19

305

17

16

306

15

7
9

404
405
409

313
314
317

13

12

410

17

14 11

416

20

320
324
325

16

421

15 14

424
425

20

19

17 11

6
6

128

130

11

136

9
10

137

11

6
5

144
145

12
12

225

15
15

15

328

18

232
233
234

14

18

433
436

20

13

16

15

333
337
338

9
7

441

21

13 13

442

21

19

9
2

241

15

242
244
245

11

11

12 10

11

148

12

6
7
7

4
2

149

10

2
7

153
157

12

256
257

16

11

16

160
162
164
169

12

260

16

10

14

250

15

13

68

72
73
74

80

173
178

81

9
9
9
7

2
6

13

12

170

14

261

15

265

16

12 11

269

13 10

16

15

14

16

13

11

13

7
2

13

272
274
277

180

12

181

10

6
9

281
288

6
15 10
17

340

17

18

13

11

289

12 12
17
15

110

16 13

346
349

15 11
18

353
356

17

360

18

361

19

362
365

17 12

21

449

20

450

3
21
15 15
16 14
21 4

18 11

19

461

19 10

19

20

17 13

369

15 12

370

19

477

21

17

9
481

20

482
484
485

22
22

14 13

386
388
389

452
457
458

16 10

464
466
468

373
377

445

14 12

18

19

16 11

185

18 10

226
229

146

18

18

12

64
65

89

113

61

82
85

101

10

19

18

17 10

5
21
18 12

9
16 15
19 11
1

17 14

488

22

3.5.

TETRAGONAL SYSTEM

TABLE
h*+k*

490
493

21

22

18 13

500
505

22 4
20 10
21

509

22

512
514

16 16
17 15

520

h*+k*

h*+k*

h 2 +k*
h*+k*

592
593
596

24

26
24

800

692
697

23

11

601

22

521

20

11

21

530

23

23

802
808
809

22 18
28 5

904
905

810
818

27 9
23 17

909

914
916

25 17
30 4

922
925

928
929

29
30
27
22
28
23

932
936
937

26 16
30 6
24 19

941

949

29 10
30 7
25 18

953
954

28 13
27 15

701

610

23

706
709

26 5
25 9
22 15

712

26

720
722
724
725

24 12

21 13

625

18 14

522
529

801

626
628
629

25
24 7
20 15
25 1
22 12
25 2
23 10

538

23
22
23

2
7

19 19

821

20 18
26 7
25 10

829

26 12
25 14
27 10

832
833

24 16
28 7

729

730

27

841

19 13

533

23 14
27

21 17

634
637

25 3
21 14

733
738

27
27

640

740

850

857

2
3

541

21 10

641

24
25

544
545

20 12
23 4

648

18 18

745

17 16

650

25
23

746

26 8
22 16
27 4
24 13
25 U

754

27

757

23 15
26 9

548
549

554
557

22

18 15

23

19 14

5
11

19 17

653
656
657

22 13
20 16
24 9

569
576
577
578

21

11

661

23 6
22 9
20 13

666

24
24

673
674
676

23 7
17 17

677

680
580

24

18 16

685

584
585

22 10
24 3

689

586

21 12
19 15

848

853
5

865

29 1
29 2
26 13
22 19
28 8

29 3
27 11
25 15
23 18
29 4

866

765

20 19
27 6

28 9
24 17
29 5

21

769

25 12

872
873
877

26 14
27 12
29 6

25 7
26
24 10
26 1

772
773
776
778

24 14
22 17

881

26 10
27 7

882
884

26 2
22 14
26 3

784
785

19 18

788

761

562
565

842
845

25 6
21 15

18

23 12

25 8
20 17

28
28 1
23 16
28 2

9
5
14
21
12

20

29
21 20

901

21 19

18 17
19 16

900

23 13

11

24

28 4
20 20
24 15

hHk*

21 16

24
22

612
613
617

698

605

30
24 18
30 I
26 15
30 2
29 8
28 11
30 3

20 14

19 12

3.5.6 {continued)

961

31

962

31

964
965
968

970

29 11
30 8
31
2
26 17
22 22
31

23 21

25 16
21 21
28 10
22 20

976
977

24 20
31
4

980

28 14
30 9
29 12
27 16

981

890
898

29 7
23 19
27 13

985
986

31

25 19
793

28 3
27 8
25 13
26 11

794
797

111

997

31

3.6.

Hexagonal System

(Sensu

lato, including trigonal)

Hexagonal Axes xyuz and Bravais-Miller 4-index


Symbolsf hkil, with i=(h+k)

3.6.4.

The

Choice of Direct Cell


smallest cell with edges parallel to

directions
3.6.1. Cell

an

a=b*c; a=jS=90; y=120; V=abc

sin y.

is

^-lattice is

symmetry

always P (not H) or R. If
referred to hexagonal axes, the obverse

chosen.

orientation (Vol.

It is

p. 20, (a)

I,

and

(b)) is

adopted as

standard.
3.6.2. Direct Lattice

cos

3.6.3. Reciprocal Lattice

<f>=-

<f>=(hk.l):(h'k'.l')

[hh'+kk'+$(hk'+kh')]a**+irc* 2

Given a plane

a *=b*=-^-, c*=-; a *=fi*=90, y*=60.

aV3

Angle

3.6.5. Interplanar

P, symmetry 6/m2/m2//n; or R, symmetry 3"2/ra.

(hk.O), find the angle

A
+
tan
0=arc

t Following usage, the superfluous


by a dot.

subsequently replaced

is

which

TABLE

makes with

it

(Qhk.l-Qh'k'.l')

h-k \
l

\V3 h+k)

(11.0) (see

Table

3.6.5).

3.6.5

Hexagonal Zone
^-(1 1.0) :(hk.O), with h>k

Interplanar Angles

Case

*
0

0'

33

40

43
30
35
35

13

5
6

21.0
...

65.0

96.0

32.0
...

85.0

85.0

...

...

...

74.0

95.0
.

73.0
52.0

52.0

83.0

...

31.0

16

10 3.0

47

72.0

51.0

21

47
24
25

61.0

11

81.0

47
17

91.0
10 1.0

42

11 1.0

63.0

94.0

...

...

21

30

54.0

41.0

22
23
24
24
25
25

74.0

6
10

20

by

76.0

53.0

31

divisible

75.0

57

14
16
17
17
19

(-h+k)

43.0

22
54

54
42

2.

11.0

...

13

Case

condition

...

9
10
12
13

No

11.0

<f>

in the

41.0
92.0

112.0

112.0
71.0

71.0

10 1.0

30.0

10.0

112

93.0

3.6.

HEXAGONAL SYSTEM

TABLE

3.6.6

Hexagonal Quadratic Forms. Given h 2 +k 2 +hk, to find h and k


h 2 +k 2 +hk h
1

2
2

7
9

13

16

19

111

10

112
117

121

11

124
127
129

10

133

11

139

9
10

21

25
27
28

5
3

144
147

31

148

36
37
39

43
48
49

52
57

151

156
157

7
5

7
8

9
10
12

163

11

169

13

19
16

241
243

15

11

11

9
10
14

363
364

18

11

12

12 11

13

283
289

291

14

292

16

10 10
15 4

181

11

304
307
309

64
67

183

13

189

12

73
75
76
79

192

9
14
10

193
196

199

13

201

11

208

12

11

12

8
1

13

313
316

16

14

324
325
327

18

84

91

6
9
7

5
1

211

14

217

13

10

17

331

11

10

333
336
337

12

16

13

343

18

14

349

17

14

351

15

12

11

400
403

19

14
15

412
417

18

4
7

421
427

20

19

17

113

16

432
433
436
439

12 12

441

21

444
448

20

9
2

16

453
457

19

17

463
468
469

21

18

20

13 11

14 10
18

13 12

471

15

20

15

15

10

17

13 10

409

17

17

81

397
399

301

300

223
225
228
229

16

2
6

15

10

18

12

6
2

15

19

277
279

387
388

12

14
17

381

11

172
175

372
373
379

171

13

13

16

367

15

10

9
6

16

271
273

219

12 10

14

63

100
103
108
109

361

268

252
256
259

2
7
6

h 2 +k 2 +hk h

13

244
247

12
11

237

61

93
97

h 2 +k 2 +hk h

12

h 2 +k 2 +hk h

475

14 11
15 10

3.6.

HEXAGONAL SYSTEM

TABLE
h

+k +hk
2

481

484
487
489
496
499

19

16

+k +hk
2

3.6.6 (continued)

613
619

19

22

624
625
628

20
25
24

751

756
757

631
633

15 14

763

637

741

21

17

20
18

4
7

16 13

23

21

508

14 12

17 12

511

19

513
516

21

523
525
529

17

20

532

22

18

22

643

18 11

651

25

768
769

772
775
777

15 11
3

16 10

23

541

21

543
547
549

19

553

7
14 13

23

20
22

18

571

21

576
577
579

24

588

652
657

22
24

661

20

669

23

673
675
676

23

20

4
7

15 13

592
597
601

603
604
607

21

793

16 12

21

26

679

25

26
22

873
876
877

24 9
20 14

883
889

21 13

28

27
25

5
8

16 16
17 15

892

22 12

18 14

900
903

30
29 2
23 11
26 7

25
23

5
8

19 13

907

28
20 12
27 2

912
916
919

24

921

19 16

21 11

20 15
27 6
30
25

796

26

925
927

804

22 10

931

811

17 13

813
817

25
28
23

819

27

684
687
688

22
24

691

19 11

709

20 10
26 1
23 6
25 3

711

21

700
703

721

723
724
727
729

732
733
739

4
24 10
28

18 17

6
1

24

18 15

823
829
831

832
837

937
939

29 3
22 13

948
949

26 8
28 5
23 12

19 14

20 13
26
24

5
8

841

844
847
849

29
28 2
22 11
25 7

853
859

27 4
23 10

867
868

26

18 13

961

31

964
967

24
30
27

972
973

29

2
19 12
23 7

114

2
7

18 18

19 17

975
976

25 10
20 16

981

988

21 15
28 6
22 14

991

26

18 16

993
997
999

31

27
26

11

21 12

16 15
17 14

22

9
21 14

17 16

18 12

18 10

23

15 15

17 11

24

27

29

19 15

16 14

14 14

589

784

787

19

22

21 10
24 6

871

17 10

567

25 4
20 11

h*+k*+hk h k

19 10

15 12

16 11

556
559

22

13 13

507

h 2 +k 2 +hk h

17 17

23 13
30 3

HEXAGONAL SYSTEM

3.6.

3.6.6.

Form

Quadratic

Q hk .i=(h +k
2

and Interplanar Distance d


2

+hk)a* +l c*

Perpendicularity Condition!

3.6.7.2.

Plane Qik.l) perpendicular to line [uvOw]

ILJL) J-( v -\ J- w El

acV3
*hk.r

V{4(h

Given h 2 +k 2 +hk,

+3lW
a }
+k
k +hk)c +3l

find h

and k

(see

h\

Table

3.6.6).

or

(00.1)

Twinning

3.6.7.1.

Twelve

k\

-(h+-\ =-(k+-\ =-/2

if

u\

3.6.7.

if

is

2/

v\

2/

perpendicular to

Ac

[0001]

and

(hk.0)

to

[2h+k,h+2k,0,0].
Possible Rotations

x'y'z' to coincide

3.6.7.3.

with xyz, xu2, yuz, yxz, uxz, uyz,

The

xyz, xu2, yuz, yxz, uxz, uyz.

Twinning Condition
ratio c 2 :a 2

must approach a rational number.

[uvOw] is not the Weber 4-index symbol [UVJW], where U=w-(+v)/3, V=v-(+v)/3, J=-(h+v)/3 = -(U+V),
This means that in effect only three of the four hexagonal axes are used for calculations, namely xyz. With the Weber
symbolism the perpendicularity condition reads

fThe symbol

W=m>,

[8].

U=V
h

and

(hkiO)

is

perpendicular to [hkiO]. Note that, in a

k~

= 2cfW
2
3

Weber symbol.Hhe index


115

is

not superfluous.

Rhombohedral System

3.7.
{Sensu

stricto, trigonal crystals

with rhombohedral lattice)

Given h 2 +k*+l 2 find h,k,l and kl+lh+hk

Rhombohedral Axes and Miller 3-index Symbols

(see

Table

3.7.6).

3.7.1. Cell

a=b=c; 120>a==y^90;
V=a z \/(l 3 cos 2 a+2 cos 3 a).

3.7.7.

Twinning

3.7.7.1.

Six Possible Rotations

x'y'z' to coincide

with xyz, yzx, zxy, xyS, y2x, Zxy.

3.7.2. Direct Lattice

Primitive, but designated

R; symmetry 3 2/m.

J .1.2.

Perpendicularity Condition

Plane (hkl) perpendicular to line [uvw]

if

3.7.3. Reciprocal Latticef

a*

COS
2

- U+(V+W) COS a

=-

V+(\V+u) COS a

\a
a

2 cos

sin

a sin a*

=1 w+(u+v)
/

or

Choice of Direct Cell

3.7.4.

The

h(l

is

3.7.5. Interplanar

Angle

if

rhombohedron

chosen, the lower


culminating edges being labelled xr y r zr so as to
form a right-handed system (Vol. I, p. 20, (a) and ()).
smallest

COS

COS a)(k+l) COS a

<t>=(hkl):{h'k'l')

=- k(l+

COS a)(l+h) COS a

=-

COS a)-(A+^) COS a

/(l

{hh'+kk'+ll'+[h(k'+l')+k(l'+h')+l(h'+k')] cos a*}** 2

COS 0=-

V((W2*'*'l)
3.7.6.

Quadratic

Form

(111)

is

perpendicular to [111] and every


is perpendicular

net containing the row [111]


to a row contained in the net (111).

and Interplanar Distance d

Q hk i=[(h*+k*+l*)+2(kl+lh+hk) cos a*]a* 2

3.7.7.3.

Twinning Condition

cos a must approach a rational number.

For

alternate formulae cf. Vol.

I,

Table

2.4.1, p. 13.

116

3.7.

RHOMBOHEDRAL SYSTEM

TABLE

3.7.6

2
2
Rhombohedral Quadratic Forms. Given h +k +l\ to find hkl and kl+lh+hk

kl+lh+hk

kl+lh+hk

+k +l
2

h k

h*+k 2 +l 2

1
1

-1
-1

-1
-1

30

5 2

32

4 4

16

-1

33

5 2 2

24

24

5 3

15

4 3 3

33

35

5 3

23

-17

-13

36

4 4 2

32

-16

-16

4 4
34

2 2

2 2

-2

-1

-1

-2
-3
-4

-4

-4

-4

2
1

37
38

10

11

12

2 2 2

12

13

14

3 2
3 2

16

17

6
1

3 2 2
18

3 3

20

4 2

21

4 2

16

9
9

3 3

19

11

15

-3
-5
-4
-6
-7

-4
-8
-7
-9
-9

14

-10

22

3 3 2

21

24

4 2 2

20

-12

25

26

29

12

6 2

6 2

-1

-9
-9

20
40

42

5 4

29

43

5 3 3

39

44

6 2 2

28

45

6 3

18

5
1

19

11

3 3 3

27

5 2

10

4 3 2

26

5
5

-10
-14

-10
-10

-16
-15

4
8

15

-11

-1
-1

-12
-16
-20
-16
-21
-21
-20

-12

12

-18
-18
-15

18

16

-16

-11
-19

-20
-16
-19

20

27

48

4 4 4

48

49

36

-24

-12

4 2

38

5 5

25

5 4 3

47

15

5 5

35

52

6 4

24

53

7 2

14

6 4

34

7 2

23

10

6 3 3

45

5 5 2

45

54

117

50

6 3

12

6 3 2

-3
-4

-11

16

46

-13
9

-16

-18
-22
-21
-16

20

12
1

4 4 3

-1

-12

13
31

41

-4

-12

5 3 2

40

51
3

-4

-4
-4

-8
-6
-9
-4

17

-1

4 3
27

-3
-1
-4
-6
-5

-13
-16
-16
-16
-15
-15

+ + + - + + +- + ++ +
- + +

h k

+ + + - + + +-+ + + +
- + +

-25
-23
-13
-25
-24
-14
-26
-19
-27
-25

8
11

2
9

-25
-17

25

-25
-24
-14
-22

-25

15

24
14

14

9
5

3.7.

RHOMBOHEDRAL SYSTEM

TABLE

3.7.6 {continued)

kl+lh+hk

h 2 +k 2 +l 2

h k

+ + + - + + + - + + + - + +
+

56

6 4 2

44

57

7 2 2

32

5 4 4

56

58

7 3

21

59

7 3

61

31

5 5 3

55

7 3 2

41

6 5

41

31

6 4 3

62

64

65

66

54

-20

80

8 4

81

-16

-21

21

-30
-18
-13
29

82

83

30

7 4

28

6 5 2

52

17

39

5 5 4

65

67

7 3 3

51

68

8 2

16

72

6 4 4

64

8 2

26

7 4 2

50

6 5 3
8 2 2

74

75

63

36
36

6 6

73

24

8 3

6 6

48

8 3

35

7 5

35

7 4 3

61

7 5

5 5 5

47
75

76

6 6 2

60

77

8 3 2

46

6 5 4

74

7 5 2

59

78

+ + + - + + + - + + + +
+
- + 32

-32

-32

32

-36
-40
-36

-28
-16
-36

-16

44
72

6 6 3

72

8 3 3

57

19

7 5 3

71

84

8 4 2

56

85

9 2

18

7 6

42

-28
-32
-15
-31
-25
-33
-16
-32
-22
-34

28

86

-33
-28
-36
-24
-36
-29
-35
-37

-37
-25
-36
-34
-34
-39

29

9 2

7 6

55

6 5 5

85

88

6 6 4

84

89

9 2 2

40

-25
-25

-15

8 5

40

8 4 3

68

16

7 6 2

68

9 3

27

-16
-16
-10
-22

-27

-36
-24
-36
-19
-35
-19

-33
-25
-36
-14
-26
-31

9
9
1

-29
-24

9
1

-28
-28

-39
-17
-41
-40

20

19

17

-18
-42
-25
-43
-35
-36
-32
-40
-44
-44

-18
-42

-27
-43
-43
-33
-46
-39
-45

-27
-37
-27

-13

-21

15

-34
-15
-39

14

-48
-36
-36
-41
-49
-49
-45
-49
-45

-16
-36
-36

-16

-31
-31

23

-11
-41
-25

18

42
7

29

-36

-25
-12

-40
-20
-40

4
40
4
16

-16
6

90

8 5

70

7 4 4

8 4

11

h k

-16
-17
-25

h 2 +k*+l 2

7 4

69

-28
-24
-24
-21
-25
-25

-30
-30
-29

30

6 5

kl+lh+hk

53

7 5 4

83

91

9 3

39

93

8 5 2

66

94

9 3 2

51

7 6 3

81

96

8 4 4

80

97

9 4

36

6 6 5

96

9 4

49

8 5 3

79

7 7

49

9 3 3

63

7 7

63

7 5 5

95

4
36

24
24

27
27

3
3

13

35

23

98

-25
12

99

-14
11

118

36

-24
1

-49

-49
-25

49

9
35

-25

Cubic System

3.8.

of the angles becomes zero;

3.8.1. Cell

a=b=c, a =j3=y=90; V=a*.


3.8.2. Direct Lattice

P,

I,

F; symmetry 4/m 3 2/m.

3.8.3. Reciprocal Lattice

a *=6*=c* = l/a; a *=jS*=y*=90.

The

smallest cube

3.8.5. Interplanar

is

chosen.

Angle

<f>=(hkl): (h'k'l') (cf. 3.2.5)

ing d spacings in the appropriate lattice. The


angles under each form symbol contains as
entries as are required by Table 3. 8. 5 A.
Table 3.8.5B is based on the formula

how many

numerically distinct angles does it make with the faces of a given form
{h'k'l'}! The answer to this question is given in Table

Given any plane

(hkl),

omitted

include the nine forms with the largest effective interplanar spacings din each cubic lattice (multiple indices
being used when necessary to express the lattice
criterion: /, "sum even"; F, "all odd or all even").
The numbers appearing in the rows labelled P, I, F at
the head of Table 3.8.5B indicate the order of decreas-

Choice of Direct Cell

3.8.4.

this trivial value is

from the table.


Given a plane (hkl), what are the numerically distinct angles which it makes with the other faces of the
form to which it belongs and with the faces of other
forms? The answer to this question is given in Table
3.8.5B. In it fifteen forms are considered. They are
2
2
2
and
listed in the order of increasing s=h +k +l

3. 8. 5 A. Let the given pole (hkl) be placed at the centre


of the stereographic projection. It is sufficient to
consider half the poles of {h'k'l'}, namely those of the
upper hemisphere, since this restriction excludes only
the obtuse supplementary angles. The number of
angles to be expected is given in the last column of
Table 3.8.5 A; it is equal to one-half the multiplicity
of the form {h'k'l'}. This number, however, is in many
cases reduced by symmetry. If the given plane is one
of the faces, say (h'k'l'), of the given form {h'k'l'}, one

list

of

many

hh'+kk'-fll'
C S

where

<f>

is

2
V(h +k +l 2) V(h' 2 +k' 2 +l' )

the interplanar angle (hkl):(h'k'r).1[

was constructed with the help of an extended

t Table 3.8.5B

table, compiled by Dr. L. W. McKeehan (private communicalattices. Additional angles


tion), giving angles for the / and
were found in an extension of Bozorth's table [9] submitted by
Dr. K. W. Andrews (private communication). Mrs. Beulah
Decker computed the remaining angles, checked the whole table,

and rearranged

it

in

its

present form.

TABLE 3.8.5A
Number of Distinct Interplanar Angles between any Given Plane and

Form

h'k'k'
h'k'l'

form
110

111

hkO

Given\

hk'O
h'kO

h'kl

hk'k'

h'k'O

100

plane

the Faces of a Given

Given

all

hkk

khh

kk'k'

hkl

h'kk

of
hk'l'

hk'l
hkl'

hemisphere

h'kl'

h'k'l

h'hh

expected

Number

angles

in

100

*!'

110

2'

111

hkO

3'

*6'

hkk

4'

6'

*5

12'

12

11

11

12

3
*2'

2'

6
*1

4
12
12

(h$k)

hkl

*16

23'

24

24

Obtuse angles and zero angles are not counted. A primed number means that one of the angles is equal to 90.
asterisk (*) indicates that the number of expected angles (given in the last column) must be decreased by 1.

The

119

CUBIC SYSTEM

3.8.

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3.8.

3.8.6.

Quadratic

Form

CUBIC SYSTEM
s. The possible (hkl) triplets appear on the righthand page, near the corresponding s value. An asterisk
(*) on an s value indicates that the preceding integer is

and Interplanar Distance d

log

Q iHh 2 +k 2 +l 2 )a* 2
dhkl =a/V(h 2 +k 2 +l 2)
hk

not equal to the sum of three squares.


Table 3.8.6C lists the reflections permitted by the 17
cubic aspects shown in Table 3.8.6B.| It is used in
conjunction with Table 3.8.6A, e.g. for indexing a

Given h 2 +k 2 +l 2 find h, k, I. It is useful to consider


s=h 2 +k 2 +l 2 as a number congruent to p (mod 8), i.e.
s=Sn+p, n=0, 1,2,... Table 3.8.6A is divided into
125 rows, =0 to 124, and 7 columns, p=0 to 6. The
only values which s cannot assume are of the form
4m xl (mod 4m x8), w=0, 1, 2,
[10]. For m=0
this expression reduces to 7 (mod 8) and column p=l
is accordingly omitted from the table; for m=l the
,

powder

3.8.7.

Twenty-four Possible Rotations

with xyz, xyz, xyz, xyz, zyx, xzy,


yxz, yxz, yzx, yzx, yzx, yzx, yxz, zyx, xzy, xzy,
zxy, zxy, zxy, zxy, xzy, yxz, zyx, zyx.
x'y'z' to coincide

those for which s=p (mod 8), p=0, 3 and 4. The


/-lattice allows reflections for which s=p (mod 8),

Twinning

3.8.7.1.

expression reduces to 28 (mod 32), so that s cannot


have values 28, 60, 92,
., etc.
The only reflections permitted by the F-lattice are
.

pattern.

3.8.7.2.

even.

Perpendicularity Condition

Plane (hkl) perpendicular to line [uvw]

In simple structure types the structure factor expresis the same or varies periodically for reflections
whose s values appear in the same column. If observed
intensities are recorded in a table arranged like the
table of s values, simple structure types can easily be

if

= =w
h k l

sion

Every net (hkl)


the

identified [11].
3. 8. 6 A is arranged on two pages facing each
The values of s will be found on the left-hand
page. Below each s value are given \/s and mantissa of

same

is

perpendicular to a row which has

indices [hkl].

Table

3.8.7.3.

other.

f An aspect
Table 4.4.2).

is

Twinning Condition

None.

a set of systematic absences required by one or by several space groups

123

in

a given crystal system (see Vol.

I,

p. 348,

TABLE 3.8.6A
Cubic Quadratic Forms

s=h 2 +k 2 +l 2

\/s

and mantissa of log s, for s=Sn+p^4 m J (mod 4 m .8), m=Q,

1, 2,

100000

2
1-41421

3
1-73205

000 000

301 030

477 121

602 060

9
3-00000
954 243

10
3-16228

11

3-31662

000 000

041 393

079 181

113 943

17
4-12311

18

19

20

4-00000

4-24264

4-35890

4-47214

21
4-58258

204 120

230 449

255 273

278 754

301 030

322 219

25
5-00000

26

27

4-89898

5-09902

5-19615

380 211

397 940

414 973

431 364

32
5-65685

33
5-74456

34
5-83095

35
5-91608

505 150

518 514

531 479

40

41
6-40312

42

6-32456

6-48074

602 060

612 784

48
6-92820

49

2-00000

2-23607

6
2-44949

698 970

778 151

12

13

3-46410

3-60555

14
3-74166
146 128

\^

2-82843

903 090

10

16

24

22
4-69042
342 423

30

29
5-38516
462 398

477 121

600000

37
6-08276

38
6-16441

544 068

556 303

568 202

579 784

44
6-63325

643 453

45
6-70820
653 213

6-78233

623 249

43
6-55744
633 468

7-00000

50
7-07107

7-14143

52
7-21110

53
7-28011

54
7-34847

681 241

690 196

698 970

707 570

716 003

724 276

732 394

56
7-48331

57
7-54983

59
7-68115

61
7-81025

62
7-87401

748 188

755 875

58
7-61577
763 428

770 852

785 330

792 392

64
8-00000

65
8-06226

66
8-12404

67

68

8-18535

8-24621

806 180

812 913

819 544

826 075

832 509

69
8-30662
838 849

70
8-36660
845 098

72
8-48528

74
8-60233

75
8-66025

869 232

875 061

76
8-71780
880 814

77
8-77496

857 332

73
8-54400
863 323

78
8-83176
892 095

80
8-94427

82
9-05539

83
9-11043

84

900000

9-16515

85
9-21954

903 090

908 485

913 814

919 078

924 279

929 419

81

51

124

36

886 491

5-47723

46
662 758

86
9-27362
934 498

TABLE
An

3.8.6A

number is not a sum of three squared numbers; a double


same for the preceding two numbers.

asterisk (*) indicates that the preceding


signifies the

Every s followed by
s

h k

50

2
2 1
2 11
2 2

6
8*
9

51

52
53

2 2

10

11

12
13
14
16*

2 2 2
3 2
3 2 1

17

4
4

54

56*
57
58
59

3 2 2
18

19

3 3
3 3

20
21

22
24*
25

4 2
4 2

3 3 2

29*

66

1
1

5 1 1
3 3 3
5 2

4 3 2
30
32*
33

34
35
36

64*
65

4 3
27

62

4 2 2
4 3

26

61*

5 2

67
68
69

4 4
5 2 2
4 4 1

70
72*

5 3
4 3 3
5 3 1
6

73

6
6

4
2
4
2

86

88*
89

3 3
5 2

90

4 2
2 2
4 4

44
45

6 2 2
6 3
5 4 2
6 3 1
4 4 4
7
6 3 2

82

84

9 4

100

4
3

4
1

4*
5

6
7
8

11

11

5*

7
3 3
7 1
5 5

10
8 6
10 1
9 4 2
8 6 1
7 6 4
10 1 1
7 7 2
10 2
8 6 2
10 2 1
8 5 4
9 5
9 4 3
9 5 1
7 7 3
10 2 2
6 6 6
10 3
8 6 3

11

8*

10 5 1
9 6 3
8 8

112

130

2
3

6*
7

150

2*
3

114
4

160*
1

4
1

3** 10 3 2

140

10 6 2

8*

4 4

114

7
7 1
5 5
7 4

2
4*

12

5 3

2
10 5 4
9 6 5
8 8 4
12 1
10 6 3
9 8

11 6

170

1
1

9 9 3
10 6 6
13 2
12 5 2

13 2

117

10 7 5
12 4 4
13 2 2
8 8 7
13 3
12 5 3

13 3 1
11 7 3

9 9 4

9 7 7
180
1

4*

12 4
12 4
11 6
10 6
9 8
12 3

12
10
12
10
9

10
12
13
12

11

2
5

4
3

13
12 5
12 4 3

9 8 5

6 2

4
5 4
8

7 4
13 3 3
9 9 5
11

7
9*

190
2*

13
12
11
10

4 2
6 3
8 2
8 5

10 9 3
8 8 8

12 7

11 6 6
13 5
13 4 3

11 7

10 9 2
10 7 6
13 4 1
11

6
9

8 6
13 3 2
11 6 5

9 9
8 7 7
9 9 1
12 4 2
10 8
8 8 6
10 8 1
10 7 4
11 6 3
9 9 2
9 7 6
10 8 2

13 1
12 5

11 7

10 7 3

11 5

125

116
8

9 7 1
9 5 5
10 4 4
8 8 2
9 6 4
11 3 2
10 5 3
9 7 2
7 7 6
10 6
8 6 6

9 7 5

3
3

12 3 1
9 8 3

13

11 6 4
10 8 3

12 3 2

8 8 3

7 1
5 5
2 2
6 4
3

7*

8 6

10
10
12
10
12

115

10 6

11 5

8 8 1
8 7 4

11

11

8 8 5

10 3 1
9 5 2
7 6 5

5
6

12 2
12 2
10 7

2
10 5 2

9
8
8
8
7
9
10

11 5

h k

11 5 5

10 7 2
9 6 6

8 7 5
11 3 3
9 7 3

110

4 3

114

11

171

6*

9 7
1

9 8 2
8 7 6

112
10 5
10 4 3
8 6 5

111
8

9 8 1
9 7 4

12
11

10 4 2

110

h k

11 5

9 1 1
7 5 3
8 4 2

7
9
7
7

146

7 7 5

7 6 3

98

9 5 4
8 7 3

8 4 4
9 4
6 6 5

10 4 1
9 6
8 7 2
10 3 3
9 6 1

9 6 2
7 6 6

96*
97

120*
1

9 3

8 5 2
9 3 2

8 3 3

83

6 4
2 2

9 3

9
8 4 1
7 4 4
6 6 3
9 1

5 3 3

5 5

91

81

43

93*
94

99

42

h k

117

8 5 3

4
4 4
5 4
5

2
6
2

8 5

6 5
6 4 3
7 3 2
6 5 1

80*

41

76
77

9
7
9
7
6
6
9

possible (hkl) triplets

7 5 4

3
3 1
5 5 3

8
8 1
7 4
6 5
8 1
7 4
5 5
7 3
8 2
6 4
8 2
7 4

h k

8 5
8 4 3
7 6 2

6 2
6 2

46
48*
49

4 3

78

74

75

5 3 2

40*

85

6 5 3
8 2 2
6 6
8 3
6 6 1
8 3 1
7 5
7 4 3
7 5 1
5 5 5
6 6 2
8 3 2
6 5 4
7 5 2

1
1

7
5
5
7
5
6
7
6
7
6
5
6
7
5
7
7

4 4 2
37
38

h k

all

asterisk

12 7 1
12 5 5
11 8 3
9 8 7
13 5 1
11 7 5

TABLE
s=h +k +l
2

2
,

V*

and mantissa of log

3.8.6A {continued)
s,

for

s*=&n+pM m J (mod

4"\8),

m=0,

1, 2,

9-53939

93
9-64365

954 243

959 041

968 483

94
9-69536
973 128

99
9-94987
995 635

100000

101
10-0499

102
10-0995

986 772

98
9-89949
991 226

000 000

004 321

008 600

104
10-1980

105
10-2470

106
10-2956

107
10-3441

108
10-3923

109
10-4403

10-4881

017 033

021 189

025 306

029 384

033 424

037 426

041393

88
9-38083

89
9-43398

90

91

9-48683

944 483

949 390

96
9-79796
982 271

97
9-84886

n \v

11

12

13

14

15

16

17

18

19

20

21

100

110

113

114

10-6301

10-6771

115
10-7238

116
10-7703

117
10-8167

118
10-8628

053 078

056 905

060 698

064 458

068 186

071 882

121

120
10-9545

11-0000

122
11-0454

123
11-0905

125
11-1803

126
11-2250

079 181

082 785

086 360

089 905

096 910

100 371

128
11-3137

129
11-3578

130
11-4018

131

132

11-4455

11-4891

133
11-5326

134
11-5758

107 210

110 590

113 943

117271

120 574

123 852

127 105

136
11-6619

137
11-7047

138
11-7473

139
11-7898

140
11-8322

141
11-8743

142
11-9164

133-539

136 721

139 879

143 015

146 128

149 219

152 288

144
12-0000

145
12-0416

146
12-0830

147
12-1244

148
12-1655

149
12-2066

150
12-2474

158 362

161 368

164 353

167 317

170 262

173 186

176 091

152
12-3288

153
12-3693

154
12-4097

155
12-4499

157
12-5300

158
12-5698

181 844

184 691

187 521

190 332

195 900

198 657

166

160

161

12-6491

12-6886

162
12-7279

163
12-7671

164
12-8062

165
12-8452

12-8841

204 120

206 826

209 515

212 188

214 844

217 484

220 108

168
12-9615

169
13-0000

170
13-0384

171

13-0767

172
13-1149

173
13-1529

174
13-1909

225 309

227 887

230 449

232 996

235 528

238 046

240 549

126

TABLE

3.8.6A (continued)

Every s followed by
s

/i

196

14
12
14
12
10
14
13
10
9

/i

221*
6

7
9

2
4

2
7
6

7
9

4*

14 2
10 10
10 8
14 2
13

8
10 10
12 7
11

2
3

4
5

9
5

9
14 2
10 10
14 3
13
6
12 6

11

10
12
14

210

13

11

11

9
14
12
14
10
14

2
6

5
8

9
9

11

13
13
11

230

2*
3

2
2
1

3
8

4
5
3
7

6
7

4
8

8
3

6
14 4
12 6
10 10
12
10
13
12

6
9
7
9
8
3

9
7
7
9
7

7
3
3

6
10

8
5
7

14
13
11

10

12
15
14
12

11

8*

10
10 10
15
1
12 9
9 9
15
1
13
7
11
9
14 4
10 8
15 2
12 9
12 7

5
1

11 10
14 6
12 10
14 7

250

2
6

3
6

3
5
3
7

14
13

2
1

3*

6*
7

5
1

3
7
1

2
6

4
2
4
2

4
6

6
9

260

12
15

13

12

11

11

3
5

11

11

266
6
2

4
2
2
4

13

11

10 10

15
15
13
12
15
13

11
9
12 10
5
15
14 7
13
9
13
7
16
16
1
15 4
14 6
12 8
11 10
16
1
13
8

2
3

2
6

4
5
7

7
8

11

11

15
13

3
3

2
4*

16 2
14 8
12 10
16 2
15 6
14 8
14 7
12 9
15
6
10 9
16 2
14 8
10 10
16 3
15
6
12 11

127

289

4
4
1

13

9
7

11

11

14 6
16 3
14 8
13 10
13
8
12 11
12 10

6
2
3

15 6
14 7
13 10
11 10
16 4
12 8
16 4
13 10
16 3
15 7
12 11
12 9
15 7
15 5
13 9
16 4
14 8
15 6
14 9
15 7
14 9
13 10
11

280*

4
1

2
3

4
6

5*

11

12 10
16 5
16 4
14 9
14 7
12 11
10 10
16 5
13
15
11
16

7
9
5
8

6
2

290

3
5

7
8

2
3

6*
3
7
1

5
5

4
4
8

2
1

300

2
6

7
3

13 10

10
15 6
14 9
13 9
16 4
12 12

8
5

8*

4*
5

9
2

14

4
9

17
15 8
12 12
12 9

17
1
16 5
15 8
15 7
13 11
12 11
1
17
13 11
11

9
2
2

11

2*
3

11

4
9

16 3
15
5
13
9
12 11
11

15
13

/i

270

5
6
11 10
10 9
14 6
15 2
14 6
13
8
12 8
15 3
13
8
13
7
12 9
11
8
15 3
14 6
10 10
14 5
13
8
11 10
15 3
11
9

241** 15

3
5

15
14
13

11

2
6
4

12 10
12 8
15 4
14 7
12 10
10 9
14 7
14 5

11

13

6*

2
2

13
6
12 8
12 7
10 10
9 8

13
11

14
13

4
4

11

11

8*

244

11

11

possible (hkl) triplets

11

200*

14
14
13

all

11

16 6
12 12
17 2
16 6
15 8
14 9
12 10
17 2
14 7
13 11
13 10
16 6
14 10
14 8
17 2
16 5
15 6
14 10
13 8
12 12
17 3
15 8
17 3
15 7
13 11
13 9

3
1

4
5
1
1

2
1

4
7
1

7
2
5

2
6
2

4
6
1

8
3

3
1

5
3

14 10 2
10 10 10
16 6 3
12 11
6
17 3 2
14 9 5
11 10
9
12 12 4
17 4
16 7
15 8 4
14 10 3
13 10 6
17 4
1
16 7
1
16 5
5
15 9

13 11

12

11

11

TABLE
s=KiJrk'iJrl 2

\/s and mantissa of log

3.8.6A (continued)
s,

for

s=Sn+p^4 m .7 (mod 4 m .8), m=0,

1, 2,

p
1

177

179

181

n \^
22

23

24

25

26

27

28

29

176
13-2665

13-3041

178
13-3417

13-3791

180
13-4164

13-4536

182
13-4907

245 513

247 973

250 420

252 853

255 273

257 679

260 071

184
13-5647

185
13-6015

186
13-6382

187
13-6748

189
13-7477

190
13-7840

264 818

267 172

269 513

271 842

276 462

278 754

192
13-8564

193
13-8924

194
13-9284

195
13-9642

196
14-0000

197
14-0357

198
14-0712

283 301

285 557

287 802

290 035

292 256

294 466

296 665

200

201
14-1774

202

203

204

205

206

14-1421

14-2127

14-2478

14-2829

14-3178

14-3527

301 030

303 196

305 351

307 496

309 630

311754

313 867

208

209

210

213

214

14-4568

14-4914

211
14-5258

212

14-4222

14-5602

14-5945

14-6287

318 063

320 146

322 219

324 282

326 336

328 380

330 414

217

218

219

14-7309

14-7648

14-7986

221
14-8661

14-8997

334 454

336 460

338 456

340 444

344 392

346 353

224

225

226

227

228

229

230

14-9666

15-0000

15-0333

15-0665

15-0997

15-1327

15-1658

350 248

352 183

354 108

356 026

357 935

359 835

361 728

232

233

234

235

236

237

238

15-2315

15-2643

15-2971

15-3297

15-3623

15-3948

15-4272

365 488

367 356

369 216

371 068

372 912

374 748

376 577

241
15-5242

242

243

244

245

246

15-5563

15-5885

15-6205

15-6525

15-6844

382 017

383 815

385 606

387 390

389 166

390 935

30

31

32

222

216
14-6969

248

249

250

254

15-7797

15-8114

251
15-8430

253

15-7480

15-9060

15-9374

394 452

396 199

397 940

399 674

403 121

404 834

262

256

257

258

259

260

16-0000

16-0312

16-0624

16-0935

16-1245

261
16-1555

151864

408 240

409 933

411 620

413 300

414 973

416 641

418 301

128

TABLE

3.8.6A (continued)

Every s followed by
s

/i

307
8

17 3
15 9
16 6
12 10
17 4
16 7
14 8

/i

329

4
8

2
2
7

18
2
17
6
16 8
15 10
13 12
12 11

2*
3

7*

320*
1

2
3

8*

15
15
14
14
13
12
17
17
16
15
13
13
12
17
15
13
16
14
13
17
14
13

9
7
10
9
12
12

2
6
4
6
5

4
7
8
12
9

3
3
5

2
3

11

8
7

11

5
5

330

6*
7

11

12
5

2
2

11

10

16 8
17 4 4
16 8
1
16 7 4
14 11
2
14 10 5
11 10 10
15 9 4
13 12
3
17
5
3
15 7
7
11 11
9
18
16 8 2
14 8 8
12 12 6
18
1
17 6
15 10
15 8
6
12 10 9
18
1
17 6
15 10
14 11
14 9
13 11
18 2
16 6

340
1

4*

1
1

7
6

17 5
16 7
15 9
13
9
18
2
14 10

349*

2
3

2
4

4
5
5

9
2
6

14
13
18
17
15
16
18
16
12
17
16
15

11

10

6
10

3
3

8
3

2*
3

2
7

6
1

8
13 13

13 12
17
7
17
5
13 13
13 11

18
14
18
17
16
16
15
14
14
18
17
15
14
13

7
1

5
8
1

360*

4
12

6
9
7
10
12
9

7
9

2
6

11

13

2
10
2
2
10

11

11

18

14
12
16
14
16
15
12
17
15
13

12
10
8

18
5
18
4
14 12
13 12

/i

369** 19
18
17
16
15
14
13
12

3
3

18

9
12
7
9

possible (hkl) triplets

350

310

all

2
6
4
1

10

5
7

11

13

17
17
16
13
13
15
15
18
16
16
14
17
16
18
14

4
5

5, 1
6 5
11

10
10
12

11

7
7

13

11

11

3
7

9
4
10

2
3

12

10

11

6*
7

2
8

6
6

19
17
15
15
19
17
15
13
16
18
16
15
19
18
18
17
17
15
14
13
18
14
19
18
16
14
13
19
17
16
15
19
17

2
6

387

19
17
15
13
18
12
18
18
17
17
15
14

7
12
2
13
10 10
12 9
8

9
12
9

11

5
9

11

10
7
9
12
3

7
5
9
7
10
13
13
6
12

6
2
2

2*

2
6
7
3

6
4
6

11

10
12

390

4
7

7
9

7
9
7

13
8

12 10
8

7
10

10
12

10
13

9
8

11

12
3
9

3
3
3

7
8

19
17
14
13
18
16
14
19
17
16
14
15
15

10
2
10 6
14
11

10

11

14
1
13
12 5
13 12 9
19 5 3
17 9
5
15 13
1
15 11
7
18
6 6
14 14 2
14 10 10
19 6
8
3
18
19 6
1
7 5
18
17 10 3
15 13
2
14 11

400*

20
16 12

381*

7
1

5
11

3
5

18
6 2
19
2
18
5
4
16 10 3
14 13
14 12 5
12 11 10
19 2
1
14 13
1
14 11
7

129

370

18
6
16 10
14 10
19
18
6
17
6
15 10
19
1
17
8
16 9
15 11
1*3 12
19
1
17
7
13 13
11

11
11

18
17
15
15
13
12
18
17
16
15
14

2
4*
5

19
16
16
14
14
18
15
16
18
15
19
19
17
16
16
12

4
11

2
2

10

13

11

11

6
8

20

19 6
16 12
16 9
14 14
14 13

2
1

8
3

20

19 5
17 8
16 11
13 13
15 13

20

11

3
7

18

11

11

16 12
14 12

6
12
5

7
5
8
3

TABLE
s=h 2 +k 2 +l 2

y/s and mantissa of log

3.8.6A {continued)
s,

for

s=%n+p^4 m J (mod

p
1

4 m .8),

m=0,

1, 2,

n \.

33

34

35

36

37

38

39

40

41

42

43

264

265

266

267

268

269

270

16-2481

16-2788

16-3095

16-3401

16-3707

16-4012

16-4317

421 604

423 246

424 882

426 511

428 135

429 752

431 364

272

273

274

275

276

277

278

16-4924

16-5227

16-5529

16-5831

16-6132

16-6433

16-6733

434 569

436 163

437 751

439 333

440 909

442 480

444 045

280

281

282

283

285

286

16-7332

16-7631

16-7929

16-8226

16-8819

16-9115

447 158

448 706

450 249

451 786

454 845

456 366

288

289

290

293

294

17-0000

17-0294

291
17-0587

292

16-9706

17-0880

17-1172

17-1464

459 392

460 898

462 398

463 893

465 383

466 868

468 347

296

297

298

299

300

17-2047

17-2337

17-2627

17-2916

17-3205

301
17-3494

17-3781

471 292

472 756

474 216

475 671

477 121

478 566

480 007

302

304

305

306

307

310

17-4642

17-4929

17-5214

308
17-5499

309

17-4356

17-5784

17-6068

482 874

484 300

485 721

487 138

488 551

489 958

491 362

317

312

313

314

17-6635

17-6918

17-7200

315
17-7482

17-8045

318
17-8326

494 155

495 544

496 930

498 311

501 059

502 427

320

321
17-9165

322

325

326

17-9444

323
17-9722

324

17-8885

18-0000

18-0278

18-0555

505 150

506 505

507 856

509 203

510 545

511883

513 218

328

329

330

333

334

18-1384

18-1659

331
18-1934

332

18-1108

18-2209

18-2483

18-2757

515 874

517 196

518 514

519 828

521 138

522 444

523 746

342

336

337

338

339

340

18-3303

18-3576

18-3848

18-4120

18-4391

341
18-4662

18-4932

526 339

527 630

528 917

530 200

531 479

532 754

534 026

344

345

346

347

349

350

18-5472

18-5742

18-6011

18-6279

18-6815

18-7083

536 558

537 819

539 076

540 329

542 825

544 068

130

TABLE

3.8.6A (continued)

Every j followed by
s

405

20

2
9
10
10

8*

18
17
16
15
19
18
17
15

20
14

20
18
18
16
12

410

12
6
9

19
17
15
15
19
19
17

11

4*

7
8

6
12 10
7 2
9 3
11
2
10 5
13
7

430

2*
3

11

16 12

8
17 8
14 14 5
14 11 10
20 3 3
16 9 9
15 12 7
19 7 3
17 11
3
17 9 7
5
15 13
13 13
9

20

16
18
15
14
19
18
15
18
18

10
9
14
12
6
7
14
10

20

10
10
13
12

14 2
10 10
5
8

11

4
4

13

11

7
9
2
6

11

10
14
5

18
21
6
19
19
18
17
15
15
14
g** 21

11
1

2
6
1

11

14

11

10

13

9
2

20

3
3
1

20

450

16 12 6
6 1
18
8
7
17 12 2
16 10 9
15 14 4
17 10 7
14 11 11
13 13 10

20

6*

6 2
18 10 4
14 12 10

21

4
4
6

4
8
7

5
7

4*
5

8
3

460

12 12
6 6
10 3
12
12 8

21

20
20

5
8

5
5
5

19
16
15
15
21
19
17
15

20

13
15
12

9
1

9
9

9
1

18
8
8
16 14
20 7 2
17 10 8
16 14
1
21
2
3
18 11
3
18
9 7
15 15 2
16 14 2
16 10 10
14 14 8

21 4
15 14 6
13 12 12
21
4 1
20 7 3
19 9 4
17 13
17 12
5
16 11
9
15 13
8

131

15

21
19
17
17
15
13

13

11

7
3

15
13 11

477*

21
19
18
16
16
21
19

6
10
12
14

4
3
5

11

10

6
9

20

21

6
9

12
19
18
17
15

19
18
9
16 13
16 11
14 14

11

2
7

17 12
16 12

5
8

20

2
9
7

20

440*

20

459

18 11
18 10

21
1
19 9
17 12
21
1
19 9
15 13
21
2

20

5
3

5
19 8
17 12
17 9
16 13

5*

2
2
2

9
18
15 14
15 13

20

19
19
17
16
16
15
18
14

13 12 11
5
19 7
5
17 11

4
9
5
7

20

442

possible (hk:/) triplet s

19 8
16 13
14 13

420

11

13

19
18
16
13
19
18
17
17
14

19
18
17
16
16
15
15

20

20
20

20

425

3*

20

7
6

5
5
11
1
13 11 11

6*

9 6
10 9
2 2
14 4
3
9 2
7 6
12 3
12 11

20

all

18 10
4
21

6
2

20

19
19
18
16
16
14
19
17

10
8
11

480*
1

20

14 3
6
13
12 11
10 1
13 2

20

8
16 12
20 8

20

19 10 2
14 13 10
5
21

4 3
21
15 15 4
5
21
1
19 9
5
17 13
3
15 11 11
20 8 2
18 12
16 14 4
18 12
1
9 8
18
17 12 6
15 12 10

2*
3

10
11

3
5

10
14
20 6
18 12
4
21

9
7
6
2
4

20

21
19
18
17
15

8
18 10
14 14
20 7
19
8
17 13
17 11
16 13
21
5
15 15
15 13

490

2
6

16 15
15 14

22

6 3
21
2
19 11
19 10 5
18
9 9
1
17 14
15 15 6
14 13 11
22 2
18 10 8
16 14 6
22 2 1

21

20

9
7
17 14

8
5
19 8
8
17 14 2
17 10 10
16 13
8

4
7
3
5

22
20
20

20

7
9
5
7

22
18 12 4
14 12 12

8*

470

18 11
6
16 15
16 12 9
21
5 4
20 9 1
19 11
17 12 7
16 15
1
13 13 12
19 11
1
17 13
5

16
15
21
21
19
19
17

7
9

3
15
3
12 11
7
1
5
5
11
3
9 7

9
2 2
14 14 10

22

11

TABLE
s=h*+k 2 +l 2

y/s

and mantissa of log

3.8.6A (continued)
s,

for

s=$n+p>4 m J (mod 4 m .8), w=0,

1, 2,

44

45

353
18-7883

354

18-7617

18-8149

355
18-8414

546 543

547 775

549 003

550 228

551 450

352

48

49

50

51

52

53

54

356

357

18-8680

18-8944

358
18-9209

552 668

553 883

360

361

362

363

364

365

366

18-9737

190000

19-0263

190526

19-0788

19-1050

19-1311

556 303

557 507

558 709

559 907

561 101

562 293

563 481

372

46

47

369

370

19-2094

19-2354

371
19-2614

19-2873

373
19-3132

19-3391

567 026

568 202

569 374

570 543

571 709

572 872

374

376

377

19-3907

19-4165

378
19-4422

19-4679

381
19-5192

19-5448

575 188

576 341

577 492

578 639

580 925

582 063

379

382

384

385

386

387

388

389

390

19-5959

19-6214

19-6469

19-6723

19-6977

19-7231

19-7484

584 331

585 461

586 587

587 711

588 832

589 950

591 065

392

393
19-8242

394

395

396

397

19-7990

19-8494

19-8746

19-8997

19-9249

398
19-9499

593 286

594 393

595 496

596 597

597 695

598 791

599 883

400

401
20-0250

402
20-0499

405

406

603 144

604 226

20-0998
606 381

20-1246

602 060

403
20-0749
605 305

404

20-0000

607 455

20-1494
608 526

408
20-1990

409

410

20-2237

20-2485

411
20-2731

413
20-3224

20-3470

610 660

611723

612 784

613 842

615 950

617000

416

417

420

20-4206

418
20-4450

419

20-3961

20-4695

20-4939

421
20-5183

619 093

620 136

621 176

622 214

623 249

624 282

414

422
20-5426
625 312

424

425

426
20-6398

428
20-6882

430

20-6155

427
20-6640

429

20-5913

20-7123

20-7364

627 366

628 389

629 410

630 428

631444

632 457

633 468

432

433
20-8087

434

435

436

437

20-7846

20-8327

20-8567

635 484

636 488

637 490

638 489

20-8806
639 486

20-9045
640 481

438
20-9284
641 474

132

TABLE

3.8.6A {continued)

Ever} s followed by
r

//

493

22

3
6 4
18 13
18 12 5
4
22 3 1
21 7 2
18 13
1
18 11
7
17 14 3
17 13 6
15 13 10
7** 22 3 2
20 9 4
19 10 6
18 13
2
17 12 8
16 15 4
8
20 7 7
19 11 4
16 11 11
9
21
7 3
15 15 7

510

22

5
10
14

11

10

21

2*
3

22 4
20 10
20 8

6
16 12 10

4*

9*

22 4
20 10
17 14
16 14
22 3
21
6
18 13
15 14

22 4
20 10
18 12
21 8
19 12
18 10
21
8
21 7
20 9
19 12
19 9
16 15
16 13
19 11
17 13

16
22 5 2
21
6 6
20 8 7
16 16
1
15 12 12
14 14 11
21
8 3
19 12 3
17 15
17 12 9
15 15 8
21
7 5
17 15
1
15 13 11

22 4
20 10
16 16
16 14

500

19
17
17
16

20

18 12
16 15
22 5
19 11
18 13
17 15

528*
9

530

9
1

5
1

8
5

9
5

13 13 13
22 5
22 4 3
21
8 2
20 10 3
19 12 2
18 13
4
18 11
8
14 13 12

23
22

/i

545

23
22

21

21

5
3

12
15
15

4
7

11

11

11

15
12

6
7
6

17
16

22

21

20

11

19
18
17
16
16
15
21

12 4
14 1
14 6
16 3
12 11
14 10

20

11

9
1

17 13
8
21
9
1
19 9 9
17 15 3
22 6 2
18 14 2
18 10 10
22 5 4
20 11 2
20 10 5
19 10 8
16 13 10
21
9 2
21
7 6
18 11
9

541*

23
22
22

2
2
4

16 16

21
9 4
15 13 12
23 3 1
21
7 7
19 13
3
17 15
5
17 13 9

6
6

7
21 10
19 10

11

8
7

20 10

15
12
16
14

9
2

4
5

550

2*
3

6
7

21
18
17
15

10 3
1
15
15 6
15 10

2
8
16 14 10
20 12 3
2
18 15
23 5
23 4 3
21
7
8
19 12 7
17 16 3
17 12 11
23 5 1
19 13
5
22 6 6
18 14 6
22 8 3
21 10 4
20 11 6
19 14
18 13
8
23 5 2
22 7 5
21
9 6
19 14
1
18 15
3
17 13 10
22

20 12

133

8*

9
7

16 12 12

20

18 13
15 14 11

4*

19
19
17
16
14
21

23
22
22

23

8
1
16
13 11
23 3 3
21
9 5
22 8
20 12 2
16 16 6

18
18
17
17

21 10
21
8
19 12

13

561

8
5

23 2
22 7
20 11

23
22

19 13 2
17 14 7
14 13 13
22 6 4
20 10 6
18 14 4
14 14 12

23

2
7
12 10
14 9
2 1
7
1
5

23 4
20 11
19
19
17
16

13

23
22

18
18 11 10
17 16
16 15 8

23

6
10
12
9
14

18 13

20
20

9
13

3
6
5

3
3

21
19
19
17
15
18

4
4
2

A:

6
18 14

23

18 14

9
2
2
6

8
16 16

6*

22

20

19
19
17
16

520*

A:

20 11
20 9

5
3

possible (hkl) triplets

/i

7
3

all

560*

20 12

k
4

14 2
10 10
16 4
16 7
14 13
11

16 15 9
23 5 3
21 11
1
19 11
9
17 15 7
15 13 13
22 8 4
20 10 8
23 6
22 9
18 15 4
15 14 12

23
22

6
9

21
21
19
19

11

10
14

5
3

23
22
22

6
9
7

2
2
6

21

20 13
20 12

13
6
18 11 11
17 14 9
18 12 10

19 12 8
18 14 7
16 13 12

570

23

20 13
20 11
1

3*

7
5

17 16
21 11
3
21
9 7
15 15 11
22 8 5

20 13

19 14 4
16 14 11
23 6 3
22 9 3
18 15
5
18 13
9

6*

24

24

16 16

21 10 6
17 12 12

TABLE
s=h 2 +k 2 +l 2

\/s and mantissa of log

3.8.6A (continued)
s,

for

s=Sn+pM m J

(mod 4 m .8), m=0,

1, 2,

443
21-0476

445
21-0950

21-1187

645 422

646 404

648 360

649 335

449

450

21-1896

21-2132

451
21-2368

21-2603

453
21-2838

21-3073

652 246

653 213

654 177

655 138

656 098

657 056

441
21-0000

442

20-9762

21-0238

643 453

644 439

n \v

55

440

56

57

58

60

61

64

65

462

456

457

458
21-4009

459

460

21-3776

21-4243

21-4476

461
21-4709

21-4942

658 965

659 916

660 865

661 813

662 758

663 701

664 642

464

465
21-5639

466

467

468

469

470

21-5870

21-6102

21-6333

21-6564

21-6795

667 453

668 386

669 317

670 246

671 173

672 098

473
21-7486

474

475

477

21-7256

21-7715

21-7945

21-8403

673 942

674 861

675 778

676 694

678 518

478
21-8632
679 428

480

481
21-9317

482

21-9089

21-9545

483
21-9773

681 241

682 145

683 047

488
22-0907
688 420

489

490

22-1133

472

484

485

486

683 947

22-0000
684 845

22-0227
685 742

22-0454
686 636

491
22-1585

492

22-1359

22-1811

22-2261

689 309

690 196

691 081

691 965

493
22-2036
692 847

497

498
22-3159

499

22-2935

22-3383

500
22-3607

501
22-3830

696 356

697 229

698 100

698 970

699 838

504
22-4499

505
22-4722

506
22-4944

507
22-5167

509
22-5610

702 431

703 291

704 151

705 008

706 718

512
22-6274
709 270

513
22-6495

514
22-6716

516
22-7156

517
22-7376

710 117

710 963

515
22-6936
711 807

712 650

713 491

518
22-7596
714 330

520
22-8035

521
22-8254
716 838

522
22-8473

523
22-8692
718 502

524
22-8910
719 331

525
22-9129
720 159

526
22-9347
720 986

62

63

454

21-3542

21-5407
666 518

59

452

446

716 003

717 671

134

494
693 727

502
22-4054
700 704

510
22-5832
707 570

TABLE

3.8.6A {continued)

Every s followed by

24

593

24

23

21

11

h
578

20 13

580

3
17 17
17 15 8
23 7 1
23 5 5
19 13
7
17 17
1
17 13 11

24 2
20 12

18 16
1

24 2
23 6
22 9
20 10

4
4
9

18 16
1
17 16 6
16 15 10

4*

23
22

7 2
7 7
19 14 5
19 11 10
2
17 17
24 2 2
22 10
22 8 6
18 16 2
18 14 8

24 3
22 10

12
20 13

600*

21

20 11

8
9

590

8
18 15
6
17 14 10
24 3 1
21 12
1
21
9 8
19 15
19 12 9
23 7 3
21 11
5
19 15
1
17 17 3
22 10 2
14 14 14
24 3 2
21 12 2
18 16
3
18 12 11

23
22

6
9
21 10

5
5

7
19 15 2
15 14 13

2*

24

4
23 8
22 10

24 4
20 14

609

18 16 4
16 14 12
23 8 2
22 8 7
20 14 1
21 11
6
18 15 7

22 10 4
20 14 2
20 10 10
24 5
24 4 3
23 6 6
22 9 6
21 12
18 14

24
23

20

23 8
22 11
22 10
17 16

4
2

626

25
24
24
23

24

23

21
21

13
12

23

21
21
19
19

13

11

25
23

15
13

5
9

17
17

24 6
22 8
20 14

21
18
18
17
17

13
2
1
17
13 11

24

23

19 16
1
23 9 3
21 13
3
15 15 13

11

620
1

22 11

21 12
20 14

11

19
19
16
21
19
18

21 10 8
20 14 3
20 13 6
19 12 10
18 16
5

22 11

5** 25

19 14 7
17 14 11

4
8

2*
3

20 11 10

630

22 10

6
18 14 10
24 6 3

16 2
14 8
14 13
10 9
15 6
17 3

7*

135

10
1

24
22
25
24

2
7
23 10
23 8
22 12
22 9

640*

641

2
6

18 17 4
7
18 16
17 14 12

25 2
23 10
22 11

8*

19 13 10
18 15 9
22 12 2
20 14 6

25 2
23 10
22 10
20 13

24

2
2
7

8
19 16 4
16 16 11
25 3
24 7 3
21 12 7
20 15 3
1
?s 3*
25
1
23 9 5
21 13 5
19 15 7
17 15 11
s
94 fi
24
6 5
22 12 3
21 14
18
i
8 13 12
25 3 2
23 10 3
21 14
1
19 14
J 9
J
is
s
18 17
17
5

25 4
24 8
24 7
22 11

6
21 14 2
21 10 10
20 15 4
18 14 11

7 7
17 7
13 13
6 4
12

24 7
20 15
20 12

9
16 15 12

20 15

17 6
15 10
24 6 2
18 16 6

3
7

19 16
18 17 2
15 14 14
8

9 4
21 13 4
8
21 11
20 15 1
19 16 3
19 12 11
17 16 9

24 4
20 12

18 12 12
16 16 10
24 6 1
18 17
8
18 15
23 9 2
23 7 6

22 11
22 9

6*

(Jikl) triplets

20 13

5
8

610

19 15 4
17 13 12
16 15 11
23 7 5
21
9 9
19 11 11
5
17 17

24
22

possible

3
20 12 7
19 14 6
18 13 10
16 16 9
24 3 3
23 8 1
23 7 4
21 12 3
20 13 5
19 13
8
17 17 4
17 16 7
16 13 13
15 15 12
19 15 3
17 15 9

all

rsn

25 4
23 8
20 11

7
11

19 16
5
17 17 8
25 3 3
21 11
9
24 8 2
22 12 4
20 12 10
18 16
8
25 4 2
23 10 4
20 14 7
17 16 10
23 9 6
22 9 9
21 14 3
21 13 6
15 15 14
24 6 6
22 10 8
18 18
16 14 14
24 8 3
21 12 8
19 12 12
18 18
1
18 17 6
i 8 15 10

9S

?W

n
?

23
S
JO

11

\\
15

20 13

J
9

)l )l 2
? \l ,5
l
l

\
3

\* i 1
?? ,?
?J 7
2 }I ,
11
*

"

?? ]l
?T } A
21
4

19 16

15

4a

TABLE
s=h +k +l
2

\
n

2
,

V-y and mantissa of log

3.8.6A (continued)
s,

for

s=$n+p^4 m J (mod 4 m .8),

/w=0,

1, 2,

p
4

531

532
23-0651

724 276

23-0434
725 095

533
23-0868
726 727

534
23-1084
727 541

537
23-1733

538
23-1948

539
23-2164

541
23-2594

542
23-2809

729 165

729 974

730 782

731 589

733 197

733 999

544
23-3238

545
23-3452

547
23-3880

548
23-4094

549
23-4307

23-4521

735 599

736 397

546
23-3666
737 193

737 987

738 781

739 572

740 363

552
23-4947

553
23-5160

554
23-5372

556
23-5797

557
23-6008

741 939

742 725

743 510

555
23-5584
744 293

745 075

745 855

558
23-6220
746 634

560

562
23-7065

563
23-7276

564
23-7487

565
23-7697

566
23-7908

748 188

561
23-6854
748 963

749 736

750 508

751 279

752 048

752 816

568
23-8328

569
23-8537

570
23-8747

23-8956

573
23-9374

754 348

755112

755 875

756 636

758 155

23-9583
758 912

576

240000

577
24-0208

578
24-0416

579
24-0624

580
24-0832

581
24-1039

582
24-1247

760 422

761 176

761 928

762 679

763 428

764 176

764 923

584
24-1661

585
24-1868

586
24-2074

587
24-2281

588
24-2487

589
24-2693

766 413

767 156

767 898

768 638

769 377

770115

590
24-2899
770 852

592

593
24-3516

594
24-3721

595
24-3926

596

24-3311

24-4131

597
24-4336

772 322

773 055

773 786

774 517

775 246

775 974

600
24-4949
778 151

601
24-5153

603
24-5561

778 874

602
24-5357
779 596

608
24-6577

609
24-6779

610
24-6982

783 904

784 617

785 330

611
24-7184
786 041

530
23-0217

722 634

529
23-0000
723 456

536
23-1517

N.

66

67

68

69

70

528
22-9783

23-6643

71

72

73

74

75

76

725 912

571

605
24-5967
781 755

780 317

136

612
24-7386
786 751

613
24-7588

787 460

550

574

598
24-4540
776 701

606
24-6171

782 473

614
24-7790
788 168

TABLE

3.8.6A {continued)

Every s followed by
s

654

25
23
23
22
22

6*

2
2

670

25

11

10

13

11
7
19 17 2
17 14 13
24 8 4
20 16
16 16 12

25 4
24 9
23 8
22 13
20 16

660
1

24

18 16

25 6
22 13
21
21
18
18

4*

g*

14
11

2
1

21
21
19
19
17
21
19

2
6
6
9

3
5
10
7
13
6

6 3
21 15 2
18 15 11
20 16 4
24 9 4
23 12
21 14 6
18 18
5
25 7
24 7 7
23 12 1
23 9 8
21 13
8
20 15 7
19 13 12
25 7 1
25 5 5
23 11 5
21 15 3
19 17 5
15 15 15

26
24
24
26
25
24
23
22
20

685

8*
9

26 3
25 6
23 11
22 11

699
3

6
9
7

8
8

701*

A*
5

26 2
24 10
22 14
26 2
22 14
20 16

690

2
4

1
1

19 16
17 14 14
16 16 13
24 9 5
23 12 3
21 15 4
25 7 3
21 11 11
17 15 13

26 2 2
22 14 2
22 10 10
18 18

25 8 1
25 7 4
20 17 1
20 13 11
23 9 9
21 15
21 13

5
8

714

26 5
23 13
22 13

24
26

5
25 8
22 14

25

21 15
26 6

6*

26
24
22
20
26
25
24
23
20

10
12
16

9
10

6
8

17 2
18 15 12
26 3 3
19 18 3
18 17 9

710

26 4 2
22 14 4
20 14 10
25 6 6
24 11
21 16
18 18

25 8
24 11
23 13
23 12
21 16
20 17
19 16

137

2*
3

5
1

7
6
8

2
4

22 15

19 16 10

720*
1

4
7

3
7
3

4
5

6
9

22 15

18 18

8
1

4
2
4

21 16
20 13 12
18 17 10

8
3
1

19 18

25

24

11

23 12
21 16

25 7
23 13

7
5

19 19 1
24 12 2
20 18
18 16 12
26 7
25 10
25 8 6
24 10 7
23 14
22 15 4
20 18 1
20 17 6
20 15 10
26 7 1
26 5 5
25 10 1
23 14 1

22 11 11
19 19 2

24 10

24 12
20 16
26 6
24 12
24 9

5
19 19
17 17 12

9,2

26 6
24 11
22 15

21 14 9
18 15 i3

7
23 10

26

2
6
18 14 14

26 5 4
22 13 8
20 14 11

16 16 14
23 12 6
22 15
22 12 9

26
25
25

8
5
8
13
3
7

21 16
21 12 11
20 15 9
16 15 15
25 9 1
23 13 3
19 15 11

26

21 13 10
19 18 5
17 15 14

7
1

20 17
20 16
25 9
24 11
24 9

22 14

2
5

25 8
23 13
23 11
20 17

16 2
14 8
18 4
14 12
16 11

19 17
17 16

22 11 10

26 5
26 4
24 11
24 10

21 15

26 1
25 7
23 10
22 13

25 7
23 13
23 11

21
21
19
19
18

12 4
14 3
13
6
17 o
15 8
19 18 2
18 14 13
17 16 12

7
19 17 7
19 13 13
17 17 11

14
1
18
17 6
15 10
20 12 12
26 3 2

25
24
23
22
22
20
20

18 16 10

26 3
24 10

21
19
19
19

21 12 10
19 18

17 17 10

680*

possible (hkl) triplets

10

5
19 14 11

15
12 9
17 4
16 7
16 11
15
1
15 9
22 13 4
22 11 8
20 13 10

6 4
10 1
12 2
12 7
14 9
18 17
8
16 15 14

8
5
10 6
10 9
16 3
12 11
5 4
9 3
11

17
13
22 12
18 18 4
18 14 12

25
24
23
22
20
20
25
24
23

17 15 12
25 5 3
23 11 3
23 9 7
21 13 7
19 17 3
17 17 9

20 16
20 14
25 6
24 9
24 7
20 15

19 14 10
3
18 18
8

2*

all

19 14 13

8*

26 6 4
22 12 10
20 18 2

TABLE
s=h 2 +k z +l 2

>v

77

80

81

82

83

84

85

86

87

y/s and mantissa of log

s,

for

s=8n+p^4 m J (mod 4 m .8), m=0,

1, 2,

616
24-8193

617
24-8395

618
24-8596

619
24-8797

620
24-8998

621
24-9199

24-9399

789 581

790 285

790 988

791 691

792 392

793 092

793 790

625
25-0000

626
25-0200

628
25-0599

629
25-0799

25-0998

795 880

796 574

627
25-0400
797 268

797 960

798 651

799 341

632
25-1396

633
25-1595

634
25-1794

635
25-1992

637
25-2389

638
25-2587

800 717

801404

802 089

802 774

804 139

804 821

640
25-2982

641
25-3180

642
25-3377

643
25-3574

25-3772

645
25-3969

25-4165

806 180

806 858

807 535

808 211

808 886

809 560

810 233

652

654
25-5734
815 578

78

79

3.8.6A (continued)

648
25-4558

644

622

630

646

649

650
25-4951

651
25-5147

25-5343

653
25-5539

811575

25-4755
812 245

812 913

813 581

814 248

814 913

656
25-6125
816 904

657
25-6320
817 565

658
25-6515
818 226

659
25-6710

660
25-6905

25-7294

818 885

819 544

661
25-7099
820 201

664
25-7682
822 168

665
25-7876

666
25-8070

667
25-8263

669
25-8650

670
25-8844

822 822

823 474

824 126

825 426

826 075

672
25-9230
827 369

673
25-9422
828 015

674
25-9615
828 660

675
25-9808

676
26-0000

677
26-0192

678
26-0384

829 304

829 947

830 589

831 230

680

681
26-0960

682
26-1151

683
26-1343

684

26-0768

26-1534

685
26-1725

261916

832 509

833 147

833 784

834 421

835 056

835 691

836 324

688
26-2298
837 588

689
26-2488

691
26-2869
839 478

692
26-3059

693
26-3249

838 219

690
26-2679
838 849

840 106

840 733

26-3439
841 359

696
26-3818

697
26-4008

698
26-4197

699
26-4386

842 609

843 233

843 855

844 477

701
26-4764
845 718

702
26-4953
846 337

138

662
820 858

686

694

TABLE

3.8.6A (continued)

Every s followed by

hkl
729

741

27
26
25
24
23
23
22

7 2
10 2
12 3
14 2
10 10
14 7
21 12 12
18 18
9

730

27

4*

27 1
25 9
23 11
21
21
19
19

3*

21 16
20 18

27
26
25
23
23
22
22
21
19
18

6*
7

24
27
26
23
21

20
16
8

740

26
24
22
20
20

755

2
6
2
2

8
16
14

10
16

18

760*
1

770

27
25
25
24
23
20
20

3
7
1

26
24
22
20
26
24

12 6
16 4
16 10

26 7 5
25 11 2
25 10 5
23 14 5
23 11 10
19 17 10
25 8 8
22 13 10
20 17 8
19 14 14
27 5
3
3

4
2
6
6
4

23 14
22 14

6
9

5*

8*
9

25
23
20
27
23
27
26
22

13
19
5
15

6
5
5

21 18
20 19 2
20 14 13
27 6 1
26 9 3
1
21 18
21 17 6
21 15 10
19 18 9
16 16 16
27 6 2
25 12
24 12 7
21 18 2

20 15 12
18 18 11

8
5

6
7
10
14

24

11

21 16
27 7

27 5
23 15
23 13

139

5
5

9
7

21 17
21 13 13

780

26
22
27
24
24

10 2
14 10
6 4
14 3
13
6

2
5

28
28
1
26 10
25 12
23 16

8
3

19 18 10

7
7
7

9
9

27 7
26 9
25 11
22 17

24 12
5

21 18 4
21 14 12

14 12

4*

12 2
14 1
12 10
17
15
8
18
7

3
19 15 14
18 17 13

11

18 16 14
26 10 1
22 17 2
20 19 4
20 16 11
27 7
25 12 3

3
3

24 14 2
24 10 10
22 16 6

16

782

12

1
17
13 11
21 18
3
18 15 15
17 17 14
26 10
26 8 6

11

13
15 4
19 3
17 9
17 16 15
25 11 5

26
25
24
23
22
22
20
27
26
25
23
22
22

19 19 7
19 17 11
24 14
22 12 12

9
18 17 12
27 5 2
26 9 1
23 15 2
22 15 7
21 14 11
19 19 6

20 18
27 4
26 9
26 7
25 10
24 13
24 11

23 11

9
10

21 16 8
20 19
19 16 12

19 18
8
18 16 13

27 4
24 13
23 15
23 12

27 5
25 11
25 9
23 15

9
21 13 12

21 15 9
19 19
5
17 17 13
26 6 6
18 18 10
27 4 2
26 8 3
24 13 2
22 16 3
22 12 11

750

20 18

21 17 5
19 15 13

27 3
25 11
23 13

19 19 4
19 16 11
27 3 1
21 17 3
17 15 15

4
4
4

21 17 4
21 16 7
20 15 11

6
6
3

27
25
24
20
20 13 13

27
25
26
22
22
27
24
24
22

27 4
25 11
24 13
24 11

7 3
10 3
14 3
13
6
15 5
13 9
17 2
18 7
17 11
12 4
2 2
6 5
12 8
14 10
16 9
16 15
3
8
7
9 9
17 7

13
12 5
15 6
18 15 14

17
1
13 11
19
3
17 9

27 2
24 11

26 8
26 7
25 10
23 14
22 16

possible (hkl) triplets

17 16 14

21 17
21 15 8
19 15 12
1

all

790

2*

28
1
23 16
20 19

5
19 19 8
19 16 13
27 7 3
25 9 9
21 15 11
28 2
24 14 4
20 18 8

28
26
25
23
23
22
22
20

8
7
10 8
16 2
14 8
17 4
16 7
17 10

27 6
23 15
22 15

6
9

21 18
5
28 2 2
26 10 4
20 14 14
18 18 12

28
27
26
28
27
27
25
25
24
23
23
21

20
19

25
25

3
8

3
8
7
13
12
13

1
1

4
5
7
3

16
12 11
17
8
15 13
17 12
13
1
11
7

TABLE
s=h +k +P,
2

>v

88

90

92

93

97

98

s=8n+p=4 m J (mod 4 m .8), m=0,

1, 2,

705
26-5518
848 189

706
26-5707
848 805

707
26-5895

708
26-6083

709

710

26-6271

26-6458

849 419

850 033

850 646

851 258

712
26-6833
852 480

713
26-7021

714
26-7208

715
26-7395

716
26-7582

717
26-7769

718
26-7955

853 090

853 698

854 306

854 913

855 519

856 124

720

722
26-8701

723
26-8887
859 138

724
26-9072

725
26-9258

857 332

721
26-8514
857 935

859 739

860 338

726
26-9444
860 937

728
26-9815

729
27-0000

27-0185

731
27-0370

733
27-0740

734
27-0924

862 131

862 728

863 323

863 917

865 104

865 696

736
27-1293

738
27-1662

739
27-1846

27-2029

741
27-2213

27-2397

866 878

737
27-1477
867 467

868 056

868 644

869 232

869 818

870 404

744
27-2764

745
27-2947

747
27-3313

748
27-3496

749
27-3679

27-3861

871 573

872 156

746
27-3130
872 739

873 321

873 902

874 482

875 061

753
27-4408

755
27-4773

756
27-4955

757

758

27-4591

27-5136

27-5318

876 795

877 371

877 947

878 522

879 096

879 669

762
27-6043

763
27-6225

765
27-6586

766
27-6767

880 814

761
27-5862
881 385

881 955

882 525

883 661

884 229

768
27-7128

769
27-7308

770
27-7489

771
27-7669

772
27-7849

773
27-8029

27-8209

885 361

885 926

886 491

887 054

887 617

888 179

888 741

776
27-8568
889 862

777
27-8747
890 421

778
27-8927

780

890 980

779
27-9106
891 537

27-9285
892 095

781
27-9464
892 651

27-9643
893 207

784
28-0000

785
28-0179

786
28-0357

787
28-0535

788
28-0713

280891

894 316

894 870

895 423

895 975

896 526

897 077

704
26-5330

760
27-5681

96

for

94

95

s,

26-8328

91

-vA and mantissa oflog

3.8.6A {continued)

847 573

89

858 537

730

754

140

740

789

742

750

774

782

790
28-1069
897 627

TABLE
Every
h
797*

28 3
27 8
26 11
24 14

2
2

809

28
28
27

24 13
22 18

24 11 10
22 13 12

800*

26
25
23
22

28

11

21 18

20 20

8
16

8
8

20

12 6
15 2
18 9
18 16 15
26 11 3
26 9 7
25 10 9
23 14 9
21 19 2
21 14 13
19 18 11
24 14 6
22 18

822

26
25
23
22
22

11

837

14
17
17
13
19
6
12
18
14
18

28
25
24
22
27
26

19

4*

28 5
27 9
25 13
25 11

4
8

3
5
15 12
19
7
17 11
9
1
19 3
17 9
15 15

24 15
23 16
21

20
20
27
21
21
19

2
3

17 16 16
28 3 3
27 8 3
24 15 1
21 19
27 7 5
25 13 3
23 15 7
21 19
1
19 19 9
17 17 15

28
26
22
20
25
24
20

810

20 20
20 16 12
28 4 1
27 6 6
26 11 2
26 10 5
24 15
24 12 9
23 16 4
22 14 11

6*

26 10
22 18
28 5
26 11
19 16
9
7
21 18

27
27

6
2
2
4
14
2
6
7
4

4
20 20 4
24 15 4
23 12 12
22 18 3

28

18 18 13
28 5 3
27 g 5
25 12 7
24 ii ii

23
23
2i
21
27
25
23
23

28
26
24
28
26
26
25
24
23
22
20

20
20
27
24
24
27
25
21

9*

28
27
27
26
21
19

2
7
13

10

2
2
4
12
10

10 7
14 2
10 10
14 10

20

840
*

830

27
25
25
22
21

2*
3

24
28
27
26
25
24
22
21

20
28
28
23
23
17

10
14

27 9
23 15

21 15 13

28 6
26 12

24 16
24 14
20 20

4
4
2
8

6
18 16 16

141

850

29
27
25
25
24

27
27
26
25
23
23
23
22
22

?8 7 3
?7 8 7
?3 13 12

4
.

?9
?5

o
9
!

,
3

f1

17

f3
\* *
22 18

"

6
14
\* 18>

29
28
27
26
26
24
22

2
6

10

26
26
25
25
23
22
21
19
8*

28

24
29
28
28
26
23
22
22
20

13

7
14 5
11 10
14 11
1
19
18 9
17 14
8
16 4
2 2
1
8
7 4
2
13
16 8
19 2
14 13
20 7

15
12
15

1
1
1

11

10 5
3
13
15 2
18
1
17 6
15 10
19 3
17 9

19 18 13

6*
7

13
12 5
13 10
19

21 20 2
20 18 11
29 2 1
27 9 6

21 19 7
21 17 11
28 8 2
20 16 14
24 14 9
23 18
22 15 12
29 3 2

?A
20 ?2
19

11

29 3
27 11
25 15

f
fj

9
7
21 20 3
20 15 15

?6 } *
22 16 10

29

7 2
14 4
15 6
17 8
10 3
9 9
21 19 6
18 17 15

6
13
15 11
17 10
16
7
10 2
6
11
12 8
1
16
5
18
14 14
17 12
7 1
5
5
17 4
16 7
17 16

19 8
16 13
9 4
15
5
13
9
7 7
9
11
17 3
19 5
6 3
10
8
6
12 3
18 8
18 12

J ,?
?4 12 11
21 20
21 16 12

6
12
12 10
6 1
12
1
9 8
14
14 7
16 6
16 9
15 14

28
26
22
22
20
28
26
25
25
23
20

23

13 11
19 17 13

820

15
8
19 4
16 11
9 3
13
5

possible (hkl) triplets

all

18 17 14

13 2
13 10
5
17

22 17 6
22 15 10
20 20 3

21 16 10
20 19 6
8

followed by

3.8.6A (continued)

6
12

25
20
29
27
27
25

11

861*

2
!

29
26
26
22
22
20
23

6
6

4
8

8
10
14
16
18
18

21 20
29 4
28 7

28
26
29
28
27
26
25
24
23
22

13
17
3
11

9
15

4
13

3
8

9
6
5

2
7
4
1

5
8
13
3
3
7
3

2
4

11

19
16
19
18
21 15
28 8
24 12

4
11

10
3
14

12
20 20 8

TABLE
s=h 2 +k 2 +l*,

y/s

and mantissa of log

3.8.6A {continued)
s,

for

s=Sn+p^4 m J (mod

4 m .8),

m=0,

1, 2,

p
1

28-1425

793
28-1603

794
28-1780

898 725

899 273

800
28-2843

795
28-1957

797
28-2312

798
28-2489

899 821

900 367

901 458

902 003

801
28-3019

802
28-3196

803
28-3373

804
28-3549

805
28-3725

28-3901

903 090

903 633

904 174

904 716

905 256

905 796

906 335

808
28-4253

809
28-4429

810
28-4605

811
28-4781

813
28-5132

814
28-5307

907 411

907 949

908 485

909 021

812
28-4956
909 556

910 091

910 624

816
28-5657

817
28-5832

818
28-6007

819
28-6182

820
28-6356

821
28-6531

28-6705

911690

912 222

912 753

913 284

913 814

914 343

914 872

824
28-7054

825
28-7228

826
28-7402

827
28-7576

830
28-8097

915 927

916 454

916 980

917 506

829
28-7924
918 555

832
28-8444

833
28-8617

834
28-8791

836
28-9137

837
28-9310

838
28-9482

920 123

920 645

921 166

835
28-8964
921 686

922 206

922 725

923 244

840
28-9828
924 279

841

290000

843
29-0345
925 828

844
29-0517
926 342

845
29-0689
926 857

29-0861

924 796

842
29-0172
925 312

927 370

848
29-1204

849
29-1376

850
29-1548

851
29-1719

852
29-1890

853
29-2062

854
29-2233

928 396

928 908

929 419

929 930

930 440

930 949

931 458

856
29-2575

857
29-2746
932 981

858
29-2916

859
29-3087

861
29-3428

862
29-3598

933 487

933 993

935 003

935 507

864
29-3939
936 514

865
29-4109

866
29-4279

867
29-4449

868
29-4618

869
29-4788

29-4958

937 016

937 518

938 019

938 520

939 020

939 519

872
29-5296

873
29-5466

874
29-5635

875
29-5804

876
29-5973

877
29-6142

878
29-6311

940 516

941 014

941 511

942 008

942 504

943 000

943 495

n \.

99

100

101

102

103

104

105

106

107

792

932 474

108

109

142

806

822

919 078

846

870

TABLE

3.8.6A {continued)

Every s followed by
s

865

/*

A:

877

28 9
27 10
24 17

24 15

21 18 10

29
29
28
27
25
24
24
23
21
21
21
19

4
9

11

15 4
17
1
13 11
16 9

20

5
19
8
16 13
19 12
29 5 1

25 11 11
23 17 7
23 13 13
8

870

2*

17 17
24 16
20 18
28 9
28 7
26 12
25 12
24 17
23 18
23 14
18 17

29
26
25
22
26
24
22
29
28
27
26
22
19
18

6
12

2
6
7
10
2

12
14
1
17 10
16 16
18 15
9 3
12
1
8
3

21 17 12
29 5 3
27 11 5
25 15 5
25 13 9
23 15 11
19 17 15
26 14 2
26 10 10
22 14 14

29
28
27
25
24
23
21

20
3

21
21

28
28
26
22
22
28
25
25
23
22
20
29
27
25

4
12
16

5 2
13
5
14 7
19
5
14
14 10
18
8

28
27
27 9
24 17

19

21
21

8*

29 6
27 12 2
21 20 6
29 6 1
27 10 7
26 11 9
23 18 5
22 15 13

881** ?Q
28
26
26
25
24
24
22
20
20

17

891

29
29
27
23
21
21
19

3*

2
4
3

13
16
17
16
19

21

20

6*
7

20

900

6
6
2

15
21
18 11
10 2
14 4

23 18

22 18
7
9

2
4
2

6
9

5
3

16
12 11
17 5
19
21 20 7

29
27
27
25
23
23
21

17 14
6 3
11

29
26
25
23
23
22
22
24
28
26
26
25
27
27
23
21

20
16 12
10
1
16 2
14 8
16 10

(Jikl) triplets

905

3
16 14
20 18 13

7
6
9

16 15
18 14
5
4
7 7
12 3
16
1
15 9
17 8
21
19 11
21
1
19 9
10
8
6
12 8

7
1
5
5
9 9
19
1
21
3
15 15
19 13
6 4
10 3
10 8
14 11

6
9
14

28
26
22 20
27 12

29
28
25
25
24
23

possible

29
28
27
24
22 20

24 13 12

890

all

30
28
24
22
20
30
28
26
26
24
24
24
30
29
27
26
25
23
21

18

4*

30
24
18

143

2
13
7
13 10
19 2
7

14 13
19 7
17 11
16
8
8
7
14 5
11 10
16 4
13
12
5
15 12
21
4
7 3
13
1
11
7
15
7
19 3
17 9
17 13

7
8

910

2*

4
4

9 6
15
12 9
18
1
17 6
15 10
1

6 5
13 2
15
1
14 9
18
7
19 10
17 17
2
18 2
18 16

30 2 1
29 8
28 11
26 15 2
22 15 14

917

21 20 8
20 19 12

29
29
28
25
23
23

11

16 5
19 4
16 11
19 17 16
27 13 3
21 21
5

30
26
22
30
29
28
28
27
26
24
22
22
22

2
14

920*

3
11

2
2

10
12

13
18

20

5
8
3
5
8

30 4
26 15
25 16
23
22
30
26
25
23
21

30 3
27 10
26 15

20
30
29
25
24
29
28
28
27
27
25
25
24
24
20
29
25
25
23
30
24
24

16 16
3 2
6 6
12 12
16 9
8
3
11
3
9 7
13 4
11

5*

17
15
8
17 7
13 13
17 15
7
5
17
1
13 11
19
5

4
18 4
14 12

6
18
8
17 12
3
3

11

11

30
28
26
22
20
29
28
26
25
23
20
29
27
24

10 6
12 10
20 6
18 14
8
11

4
4

14 7
14 10
14 14

20

11

9
12 7
15 11
21 20 9
21 16 15
29 9 1
5
3

23 15 13

3
19 18 15
28 8 8

17 2
17 10
21
6
19 19 14

2
6

18 10

27 13
25 17

18

20 4
20 10

19
16 13
21 18 12

10

21 19 11
30 5
30 4 3
27 14
24 18 5
22 21

30
29
29
27
26
26
23
22
22
21

8*
9

28
30
28
28
27
27
24
23
23
22
22

9
7
14

15

5
9

13

6
1

19 6
21
1
19 9
17 14
12
5 2
12
1
9 8
14 2
10 10
17 8

20
16 12
21
2
18 11

TABLE
s=h +k +P,
2

<vA

and mantissa of log

110

881
29-6816

944 976

112

113

114

115

116

117

118

119

120

s,

for

s=Sn+p^4 m J (mod 4 m .8), w=0,

1, 2,

p
1

111

3.8.6A (continued)

882
29-6985
945 469

883
29-7153

884
29-7321

885
29-7489

886
29-7658

945 961

946 452

946 943

947 434

893
29-8831

894
29-8998

950 851

951 338

30-0333

888
29-7993

29-8161

890
29-8329

948 413

948 902

949 390

891
29-8496
949 878

896
29-9333

897
29-9500

898
29-9666

899
29-9833

30-0000

952 308

952 792

953 276

953 760

954 243

901
30-0167
954 725

889

900

902
955 207

904

905

906

907

910

30-0832

30-0998

30-1164

908
30-1330

909

300666

30-1496

30-1662

956 168

956 649

957 128

957 607

958 086

958 564

959 041

912

913
30-2159

914
30-2324

915
30-2490

916

30-1993

30-2655

917
30-2820

918
30-2985

959 995

960 471

960 946

961 421

961 895

962 369

962 843

920

921
30-3480

922

926

30-3645

923
30-3809

925

30-3315

30-4138

30-4302

963 788

964 260

964 731

965 202

966 142

966 611

928

929

930

30-4631

30-4795

30-4959

931
30-5123

30-5287

933
30-5450

967 548

968 016

968 483

968 950

969 416

969 882

934
30-5614
970 347

939

932

936

937

30-5941

30-6105

938
30-6268

30-6431

940
30-6594

941
30-6757

30-6920

942

971 276

971 740

972 203

972 666

973 128

973 590

974 051

944

945

946

947

950

30-7409

30-7571

30-7734

948
30-7896

949

30-7246

30-8058

30-8221

974 972

975 432

975 891

976 350

976 808

977 266

977 724

952

953
30-8707

954

955

957

30-8545

30-8869

30-9031

30-9354

978 637

979 093

979 548

980 003

980 912

958
30-9516
981 366

961
31-0000

962

310161

963
31-0322

31-0483

965
31-0644

982 723

983 175

983 626

984 077

984 527

144

964

966
31-0805
984 977

TABLE

3.8.6A {continued)

Every s followed by
h

930

29 8 5
28 11 5
25 17 4
25 16 7
23 20 1
20 19 13
29 9 3
27 11 9
25 15 9
21 21

30
28
26
24
28
26
23
22
30
27
27
23
22
22

942

29
25
22
28
20
30
29
26
25
24
23
22
20
28
24
24

4*
5

12 2
16
16 10
10 7
16
1

20
20
5

30
26
26
24
22
30
28
27
26
24

2
7
3

18
8

940
1

29
25
24
23
29
25
23
23

30
30
29
29
28
27
26
26
24
24
22

10
8
11

6
6

14 4
16
3
12 11
19 2
14 13
21
4
21 20 10
19 18 16

17 13
12 4
20 12
6 3
10 2
13 10
16
15 12

20

957*

29
28
26
20
30
29
27
25

950

2*

30
30
29
27
27
26
25
25
25
23
22
30
22
30
28
28
26
25
24

7
5
10
14

961** 31
30 6
27 14
22 21

~6

31

29
28
27
25
24
23
3

18 12
7 2
13
12 5
14 9
2
18
19 4

16 16

29
28
28
27
27
23
23
23
27

8
13

11

21

15

12

981

31

8
13
11
17

30
28
26
26
25
24
23
30
26

9
14

22
22
30
30
29
27
25
24

22

31

29
28
28
26
22
22
20
31

22

4
2
1

17 14

20 13
3

?3
?1

21
3

29 11 3
29 9 7
27 11
15 11
?5
21

21 20 11
1
31
1

?3
9 9
?3
19 13
?1
30 6 6
26 14 10
22 22 2

29
27
25
25

18 18 18
30 8 3
2 7 12 10
24 19 6

11

15
17
13 13

30 8
28 12 6
26 12 12
24 18 8
31
2
30 8 1
30 7 4
28 10 9
26 17
26 15 8
25 18 4
?5 14 12
24 17 10
23 20 6
22 20 9
22 16 15
31
1
2
29 1 2
29 10 5

3
7

27 14
26 17

7
3
5

24 2Q
22 22
22 lg
4
31
29
2g
25 1?
23 20
2Q

M
u

31

2?
2?

^
^^

980

30 8
28 14
24 20

2
1

4
7

10
9
14
1

9
10
2
10

4
20 10
9
7
12
16

2
6

18

12
9

9
16
1
19
19
7
17 11
4
21
21 17 16
20 19 15
1
31
5
29 11 5
25 19 1
23 17 13
30 8 5
29 12 2
28 14 3
28 13 6
27 16 2
27 14 8
26 13 12
22 21 8
22 19 12

n
1

11

5
g

990
3

20

4
2

20 18 16

145

29
29
28
27
25
24
24
23

24 20
24 16 12
4
31
29 10 6

3
23 15 15

5
19
8
16 13
15
1
17 15

31
31

18
21
2
18 11
21
7
19 18 17

6*

20 3
21 20 12

25
23
23
22

11

26 6 6
24 14 14
22 22

17
16
16
18
16
9
15
21 21
28 14
28 10

?4
,

13
3
13
8
16 9
19
5
17 12

*
?7 \{
15 13

11

26 3
22 19

23 18 10
21

969

6
6
21 18 14

10
15 7
18
1
17
6
15 10
15 14
21
5

970

5
3

11

10 4
13 2
16
5
19 14
7 3
9 6
15 2
18
3

21 21

20

3
7
7
17
5
19
7
17 11
19 17 17

10 1
14 11

30 7
25 18
24 18 7
20 18 15

6
16 2
14 8
18
6
16 14
1
6
12 3
12 8
15
6
19
18 17
9 4
13 12
19
1

19 10
17 16
9 9
19 3
17 9
8
21 21
21 19 12
29 9 5
27 13 7
19 19 15
28 10 8
26 16 4
22 20 8

14 3
13
6
18 9
21
3
15 15
21 18 13

6*

possible ihkl) triplets

all

31

30
29
27
26
25
25

9
10
15
17

3
7

24 20

5
19
2
14 13
23 19 10
21 18 15
28 12 8

TABLE
s=h 2 +k 2 +l 2

y/s and mantissa of log

3.8.6A {continued)
s,

for

s=%n+pM m J

p
1

(mod 4 M .8), m=0,

1, 2,

972

n N.

121

122

123

124

968

969

970

31-1127

31-1288

31-1448

971
31-1609

31-1769

973
31-1929

31-2090

985 875

986 324

986 772

987 219

987 666

988 113

988 559

980

981
31-3209

31-3369

991 669

992 111

976

977

31-2410

31-2570

978
31-2730

979
31-2890

989 450

989 895

990 339

990 783

31-3050
991 226

974

982

984

985

987
31-4166

990

31-3847

986
31-4006

989

31-3688

31-4484

31-4643

992 995

993 436

993 877

994 317

995 196

995 635

992
31-4960

993
31-5119

994

995
31-5436

996

997

998

31-5278

31-5595

31-5753

31-5911

996 512

996 949

997 386

997 823

998 259

998 695

999 131

TABLE

3.8.6A {continued)

Every s followed by

all

possible {hkl) triplets

993

31

26
23
22
29
27
27
25

31

25
25
23
28
26
22
20

31

30
24
23
8

31

30
29
27
25
22
21

146

k
4

14 11
20 8
22 5
12 3
16 3
12 11
15 12
5
3
19 3
17 9
21
5
14 4
16 8
16 16
20 14
6
9 4
15 14
18 12
6 1
7 7
6
11
13 10
18
7
17 15
19 14

TABLE

3.8.6B

Space Groups in Each of the 17 Cubic Aspects


2

P4 2

...

3
.

P4 V

Pn

Pm3m

5
.

.n

Pn.n Pa.

Pn3m Pniin Pn3n


PA
32
2^

P432

IAX

..

10

11

la.

I..d

\P43 32

Pa3

F43m
Fm3

Ia3

\123

P2 X 3

Fd3m Fm3c Fd3c


F4X 32

FA32
lA3d

Im3

17

Fd.c

Fd.. F..c

Fm3m

/4 X 32

/43m

P43n

F ... FAV

.d

16

15

14

13

12

la

Ia3d

7432

Pn3

P23

Im3m

Ml32

P43m
Pm3

F43c

Fd3

F23

1/2x3

TABLE
Reflections Permitted by

3.8.6C

Each of the 17 Cubic Aspects

s=h 2 +k 2 +l 2
s

h k I
(h>k>l)

2
2 1
2 1
2 2

5
6
*8

[3

10

2 2
3

11

12

2 2 2
3 2
3 2 1
4

13

14

*16

i3

2 2

4
18

3 3

20

4 2
4 2

21

22
*24

26

27

29

3 3 2

4 2 2
(5
-

i4

[5

4 3

3 3 3
5 2

30
*32
33
|

3 3

19

25

[4

17

4 3 2
5 2 1
4 4
5 2 2
4 4 1

P...

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

2
P42

3
..

PA,.. Pn.. P..n Pn.n

+
+
+
+
+
+

+
+

+
+
+

+
+
+

+
+

+
+

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

+
+
+
+

+
+

+
+
+
+
+
+
+
+

+
+
+
+
+

+
+

+
+
+
+

+
+
+
+
+
+
+
+
+
+
+

+
+
+
+

+
+
+
+

+
+
+

+
+
+
+

+
+

+
+

Pa.

/...

14,..

+
+

+
+

+
+

+
+

+
+

10
la.

11

12

l..d

Ia.d

14

15

16

F... FA,..

Fd..

F..c

13

17
Fd.c

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+

+
+
+
+
+

+
+

+
+

h k

(h<k<l)

2
1 2
1 2
2 2

4
5

6
8*

+
+

+
+
+
+

+
+
X

+
+
X

+
+

+
+
+
+
+

2 2)
3

10

11

2 2 2
2 3
1 2 3
4
1 4
2 2 3J
1 1 4
3

+
+

+
+

12
13

14
16*

3 3

19

20

2 4
2 4

2 3 3
2 2 4
5

+
+
+
+
+
+
+

+
+
+
+
+

+
+

+
+
+

+
+
+

+
+

+
+

+
+

+
+

+
+

indicates presence of reflection.


indicates absence of reflection. * indicates that preceding
indicates that only half of the planes contribute, viz. (hkO), (Ohk), (kOh) with h even.

147

number

is

not

3j1

3 41
1

5|

3 41

5|

3 3 31

2 5)
2 3 4
1 2 5

4 4
2 2

5)

4J

21

22
24*
25

26
27
29*
30
32*
33

sum of three squares.

TABLE

hk

12

(h>k>l)

P... P4,.. P4i.. Pn.. P,.n

10

11

12

/...

74i..

la.

I..d

Ia.d

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+
+

4-

4-

4-

4-

4-

+
+

4-

4-

4-

4-

4-

4-

4-

4-

+
+

44-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+

4-

4-

+
+

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+
+

4-

4-

4-

4-

+
+

+
+

4-

4-

4-

14

15

16

F/.. F..c

17
Fd.c

hk

(h<k<l)

4-

4-4-4-4+

4-

4-

4-

+
+
+

4-

+
X

4-

41

4-

4-

4-4-4-4-4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+
+
+

4-

13

F... F4i..

4-

+
+

4-

45

4-

4-

41

Pn,n Pa.

3.8.6C (continued)

4-

4-

4-

4-

4-

4-

45

+
+

4-

4-

4-

4-

4-4-4-4-4-

4-

49

50

61

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+

+
+

+
+
+

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

+
+

+
+

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

4-

65

66

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

+
+
+
+
+
+
+

+
+
+
+

49

+
+
+

+
+
+

+
+

+
+
+
+

+
+
+
+

+
+
+
+

+
+
+
+

+
+
+
+

50

+
+
+

+
+
+

+
+
-

+
+
+
+

+
+
+
+
+
+

54

+
+

+
+

+
+

+
-

+
-

4-

+
+

+
+

+
+
+
+
+
+
+
+
+
+
+

+
+
+
+

+
+

+
+

6V

+
+
+
+

+
+
+

+
4-

+
+
+

+
+
+

X
X

+
+
+
+
+
+
+

65

+
+
+

+
4-

4-

4-

4-

4-4-4-

4-

4-

66

4-

4-

4-

4-

4-

4-

148

4-4-4-4-

of reflection.
indicates absence of reflection. * indicates that preceding
indicates that only half of the planes contribute, viz. (hkO), (Ohk), (kOh) with h even.

4- indicates presence

+
+

+
+
+
54

+
+
+

number

is

not

sum of three

squares,

TABLE
h k I
(h>k>l)

69

8 2 1
7 4 2

70
*72

6 5 3
8 2 2
(
6 6
8 3

73

6 6

8 3

74

7 5
7 4 3
7 5 1
5 5 5

6 6 2
8 3 2
6 5 4
7 5 2

76

77

78

*80

9
(

8 4

"

7 4 4
,6

6 3

(9

[8

3 3

[9

82
83

[7 5 3
8 4 2

84

2
17 6
9 2 1
7 6 1
6 5 5
6 6 4
2 2
f9
(9

85

86
*88

8 5

89

8 4 3
17 6

[9 3
8 5

90

2
1

7 5 4
9 3 1
8 5 2
(9 3 2
(7 6 3
8 4 4

91
*93

94
*96

99

100
{

3
..

+
+
44-

+
+
4-

+
+
+
+
+
+
+
+
+
+

4-

4-

+
4-

444444-

+
4-

+
44-

+
4-

+
4-

4-

4-

+
+
+

4444-

4-

4-

6 6 5

4-

4-

8 5 3

4-

[770
(9 3 3
7 7 1
(7 5 5

+
+
+
+

10

4-

+
+
+
+
+
+
+

8 6

4-

P4x.. Pn.. P..n

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

+
+
+
+
+

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

Pn.n Pa.

+
+
+
+
+
+

+
+
+
+
+

+
+
+
+

+
+
+
+
+

+
+
+
+

+
+
+
+

+
+
+
+
+
+
+
+

+ +
+
+
+ +
+ +
+
+ +
+ +
_ +
+
+ +
+ +
+ +
+ +
+
+
+ +
+ +
+ +
+ +
+ +
+ +
+ +
+ +
+ +
+ +
+
+
+ +
+ +
+ +
+
+
+
+ +
+ +

+
+
+
+
+
+
+
+
+

+
+

+
+
+
+
+
X

10

11

12

/...

/*!..

la.

I..d

Ia.d

14

15

16

Fd.. F..c

17
Fd.c

hk

(h<k<l)

128

69
w

2 4 7/

+
+
+

+
+
+

+
+
+

+
+
4-

+
+
+

70

3 5 6

+
+
~

+
+

+
+

+
+

+
+

72 *

066}
3 8)
6/

I:>

16
+
+
+

+
+
+

+
+

+
+
+

3 8]
5 7

4 7

57

_
+

_
+

+
+

+
+

+
+

+
+

+
+

+
+
+

+
+
+

+
+
+

+
+

74

75

5 5 5/

2
2
4
2

76

6 6
3 81

"

5 6/
5 7

4
4

78
80*

81

4 4 7

+
+
_
+
+

+
+
+
+

+
+
+
+

+
+
+
+

+
+
+
+
+
+
+
+
+
+

+
+
+

+
+

+
+
+

+
X
X

+
+

+
+
+
+
+
+
+
X

+
+

+
+
+
+
+

3 6 6)

+
+

+
+

+
_
_
+
+
+
+

+
_
_
+
+
+
+

0l9

+
+
+
+

82

+
_

+
+
+
+

+
+
+

+
+
+

+
+
+
_
_

+
+
_
_

+
+

3 3 8/
1

83

3 5 7/
2 4 8
'

84

29

85

6 7/
1 2 9]
16 7
5 5 6j
4 6 6

86
88*

229^

5 8
3

89

4 8

2 6 7;

+
+
+

+
+

+
+
+

+
+
+

+
+

+
+
+

+
+
+

+
+

+
+
+

+
+
+

3 91

158

90

4 5 7j

13 9
2 5 8
2 3 9)
3 6 7/
4 4 8
4 9j

91

93*

96*
y/

5 6 6/

+
+
+

+
+

+
+
+

+ indicates presence of reflection. indicates absence of reflection.


x

13

F... F4i..

9}

+
+

4-

(9 4

98

+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+

2
P4t

(9

97

1
P...

3.8.6C (continued)

+
+

+
+

+
+

+
+

7 7)

+
+
+
+
+

+
+
+

* indicates that preceding


indicates that only half of the planes contribute, viz. (hkO), (Ohk), (kOh) with h even.

149

4 9]

3 5 8

+
+,

+
-

+
+

3 3 9)
7

17

99

5 5 7j

001G
6

number is not sum of three

lioo
1UU

8/

squares,

Hexagonal-rhombohedral Transformations*

3.9.

Transformation of Cell Constants

3.9.1.

The following symbols

The obverse rhombohedral axes in terms of the


hexagonal axes (Vol. I, Table 2.5.1, p. 21) are given by:
3.9.2.

are used (see stereographic

projection, Fig. 3.9.1):

R=0+!*+c> bR =-\a+\b+\c, cK =-\a-lb+\c

edges of the hexagonal cell


aR edge of the rhombohedral cell
a: angle between the rhombohedral axes
a': supplement of a (a'=180 a)
p x interfacial angle (0001 :10Tl)
p 2 interfacial angle (0001 :01l2)
A: interfacial angle (1011 :Tl01)

a, c:

The rhombohedral

h R ^(2h+k+l), k R ^(-h+k+l), lR =\(-h-2k+l)

The rhombohedral criterion takes the form


"(-h+k+l) divisible by 3." Table 3.9.2 consists of one
column of hexagonal indices hkilQ (/ =0, 1 or 2)

The

obeying the criterion, for successive positive h,k values

quantities given in Table 3.9.1 were calculated

by means of the following

indices in terms of the hexagonal

indices likewise are expressed:

up to h+k=20; and a second column of corresponding rhombohedral indices hRkR lR Given hkil where
/=3n+/ the corresponding rhombohedral indices
will be h R +n, kR +n, lR +n.

relations:

tan p 2 =- tan Pl
c

V3

^ V3

tan pi

Example. To transform
indices, note that

a'

cos

sin

/3

1t-=-v

C S P *

Hence the desired


rhombohedral indices will be (2+4, 0+4, 1+4); and
(2.1.3.13) becomes (643).
The transformation of rhombohedral to hexagonal
indices is best carried out directly by means of the

sin p,

relations

I,

V( 3 )

h=hR -kR k=kR -lR


,

whom we

l=hR +kR +lR

h Q =h, kQ =h+2k, lQ =l

obverse has been selected for use in Table

* Section 3.9.1 was contributed by A. Pabst, to


the whole of Section 3.

i=lR -hR

p. 19) is used:

the two possible rhombohedral settings (Vol.

p. 20) the

Transformation of hexagonal indices hkil to orthohexagonal indices h^c l can also be done by inspection.
For example, if the setting O x (Vol. 1, Fig. 2.5.2,

Transformation of Indices

From

to (21 31), Table 3.9.2 gives (20T).

cos p 2
On the chart (Fig. 3.9.1) angles and ratios are plotted
as functions of p v
3.9.2.

rhombohedral
=1, =4. Next

(2.1.3.13) to

13=3+/ where

are further indebted for

150

many

critical

comments and suggestions on

3.9.

HEXAGONAL-RHOMBOHEDRAL TRANSFORMATIONS

a'

2-5

60

30

110

70

35

100

80

40

jI 101 \

90

90

45

Pz

80

100

50

70

10

55

60

120

60

10

50

130

65

0-9

40

140

70

30

150

75

0-7

20

160

80

0-6

10

170

85

t
aR /a

180

90

120

a',

x,

a'

1-6

20

a'/2

<

1-5

J 010
1-4

111

C^
X

oooi

Pa

Ss

1-3

*n
y^

Pi

100V [V\

1-5

110

0112

loTiA
1-2

^^**\^

J"*"*^^

11
A=(ioii A rioi)

/
da

10

0-8

Pi

On/a

0-5
t

cja

A
0
0

10

20

30

40

50

60

70

80

90

Pi

Fig. 3.9.1.

Correlation of axial elements and angles of rhombohedral and hexagonal

151

cells.

3.9.

HEXAGONAL-RHOMBOHEDRAL TRANSFORMATIONS

TABLE

3.9.1

Hexagonal and Rhombohedral Constants


Contributed by A. Pabst
Pi

Pi

0 00'
30'

15

30

30
45
00

30
3

30

4
30
5

30
6

15

30
45

2
2
2
2
3

30
7

30
8

30
9

30
10

30
11

30
12

30
13

30
14

30
15

30
16
17
18

30
19

30

20
30
21

15*
31

46

4
4
4
4
5
5
5

30
30

30

24

171
33

191

6
6
7
7
7
7

35
501
61
22
38
531
91
251
411
571

9
9
9
10
10
10
11

131
30

46
21
19

351
52
81

11

25
42

11

59

12

16
33
50

12

30

311
47
2\

11

23

161

481
4

10

22

15

301
451
001

30

00

30

25

12
13

71

cja

0-00000
0-00756
0-01512
0-02268
0-03024
0-03781
0-04539
0-05297
0-06056
0-06816
0-07577
0-08339
0-09102
0-09867
0-10633
0-11401
0-12171
0-12943
0-13716
0-14492
0-15270
0-16051
0-16834
0-17619
0-18408
0-19199
0-19994
0-20791
0-21593
0-22397
0-23205
0-24017
0-24833
0-25653
0-26477
0-27306
0-28139
0-28977
0-29820
0-30668
0-31521
0-32379
0-33243
0-34114
0-34990
0-35872
0-36760
0-37656
0-38558
0-39467
0-40384

120 00'

120
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
119
118
118
118
118
118
118
118
118

00
591

0 00'

52
1

59
58
57
56

541
53
51

49
46
44

44

36
28
20

12

9
10

31
551
471
391
311
231

41

11

15

38

12

34

12

7
59

31

13

27
23

14

6
8

19

16

501
421
34
26

14

17

18

91
41
591

18

10

19

11
53

54
48
42
36

20

291
23
16

118
118

81

117
117
117
117
117
117
117
116
116
116
116
116
116
115
115
115
115
115

531
46

152

a R /a

371
29
20

15

19

21

22
23
24
25
25
26
27
28
29
30

33

37
25
13

00

111

54
45

32

00
481

541
46
371
29
20

31

2
52

101

191
111

31

11

42
32
211

45
361
28

34
35
36
37
37
38
39
40

361
271
181
10
1

511
421
331
24

41

15

42
42

51
56

0-57735
0-57736
0-57737
0-57740
0-57744
0-57749
0-57755
0-57762
0-57770
0-57779
0-57790
0-57801
0-57815
0-57828
0-57844
0-57860
0-57877
0-57896
0-57916
0-57936
0-57959
0-57982
0-58007
0-58033
0-58060
0-58088
0-58118
0-58149
0-58182
0-58215
0-58251
0-58287
0-58325
0-58364
0-58406
0-58448
0-58492
0-58537
0-58584
0-58632
0-58683
0-58735
0-58789
0-58844
0-58901
0-58960
0-59021
0-59084
0-59148
0-59215
0-59284

3.9.

HEXAGONAL-RHOMBOHEDRAL TRANSFORMATIONS

TABLE
Pi

25

13
30'

26

13
13

30
27

30
28

30
29

30
30
30
31

30
32
30
33

30
34

30
35

30
36

30
37

30
38

14
14
14
14
15
15
15
16
16
16
17
17
17
17

30
30

40
30
41

30

42
30
43

30

44
30
45
30

46
30

47
30
48
30

49
30
50

30

71'

25
42*
00
171

351
531
111

291
471
6

241
431
2
21

40

18

591
181
38

18
18

58

19

171

19

371

19

58
18

20
20
20
21

39

51

/>2

21

22
22
22
23
23
23
24
24
25
25
25
26
26
26
27
27
28
28
29
29
29
30
30
31
31

381
591
201
411
21
24
451
71
291
52
14

37

00
23

461
10

34
58

221
47
12

37
21
281
541
201
471
141
411

3.9.1. (continued)

c/a

0-40384
0-41308
0-42239
0-43178
0-44127
0-45083
0-46047
0-47022
0-48005
0-48997
0-50000
0-51013
0-52036
0-53070
0-54116
0-55172
0-56241
0-57321
0-58414
0-59520
0-60640
0-61773
0-62921
0-64082
0-65260
0-66453
0-67662
0-68887
0-70129
0-71389
0-72668
0-73965
0-75283
0-76620
0-77977
0-79356
0-80759
0-82183
0-83631
0-85104
0-86603
0-88127
0-89679
0-91260
0-92873
0-94509
0-96182
0-97886
0-99628
1-01394
1-03213
1-05058
1-0694

aR/a

115 00'

42 56'

114
114
114
114
113
113
113

471
34
201

43

113
112

48
49

112
112
112
111

53
38

53

50

371

51

19

21

52
52
53
54
55
56
57
57
58
59

9
59

231

111
111

13

110
110
110
109
109
109
108
108
108
107
107
107
106
106
105
105
105
104
104
103
103
102
102
102

55
361

101

32
21
321

100
100
99
98
98
97
97
96
96
95
94

153

18

81
59
49
39
29

41
471
301

101

44
45
46
47
47

47
37
28

18

481
38

271
17

61
56

19
58

60

45
34
23

61

12

371
161
541
321

62
62
63
64
65
66
66
67
68
69
70
70

581
39

10

47
231
591
35
10

441
181
52

71

491
38

261
15
3
51

39
27
141

21
50
37
24

58

72
73

30

73

58

45

30
58
251
52

74
75
76
77
77
78
79
80
80

18

81

431

82
83
83
84

251

11

11

321
56

11

31
18

4
50
36
211
7

521
371
221
71
511
36

0-59284
0-59354
0-59427
0-59502
0-59579
0-59659
0-59741
0-59825
0-59912
0-60001
0-60092
0-60187
0-60284
0-60385
0-60487
0-60593
0-60702
0-60815
0-60930
0-61049
0-61171
0-61297
0-61427
0-61560
0-61697
0-61838
0-61984
0-62134
0-62287
0-62447
0-62610
0-62779
0-62953
0-63132
0-63316
0-63506
0-63703
0-63904
0-64114
0-64328
0-64552
0-64778
0-65014
0-65258
0-65511
0-65771
0-66040
0-66317
0-66605
0-66900
0-67209
0-67525
0-67854

3.9.

HEXAGONAL-RHOMBOHEDRAL TRANSFORMATIONS

TABLE
Pi

30'

52
30
53

30
54

30
54 44'

8"

30
56
30

57

30
58

30
59

30

94 56'

84 36'

32
32
33
33
34
34
35

9
37

1-0888

94
93

18*
41

5*
34

1-1286

1-1703

32

1-1920

93
92
91
91

1-2141

90

85
86
86
87
88
88
89

1-224745

90 00' 00"

90 00' 00"

0-707107

32
2
33

1-2368

90

4
35*

1-3084

1-3594

0-70943
0-71397
0-71868
0-72357
0-72865
0-73393
0-73943
0-74515
0-75110
0-75730
0-76376
0-77050
0-77751
0-78486
0-79252

1-1084
1-1492

1*

35 15'

52"

40

1-3859

13

1-4133

46

1-4413
1-4703

1-5000

81

1-5307

55*
2*
8*

1-2840
1-3336

41

42
42

1-5623

30

384

43

14*

1-5950
1-6287

80
80
79
78

1-6330065

78

62
3'

42"

22*
42*
2
20

89
88
88
87
86
85
85
84
83
82

1-2601

30
61

62

1-0694

19*
53*
28

60

aR /a

31 41*'

35
36
36
37
37
38
38
39
39
40
40

55

c/a

P2

51

3.9.1 (continued)

43 18'

37*
54*

91

10

91

25*
39*

92
93
93
94
95
95
96
97
97

53

5*
17

28
38
47

98
99
99

14

0-67854
0-68194
0-68546
0-68911
0-69288
0-69679
0-70085
0-70506

20

4
48
31*
14*
57*

40

22*
4*
46*
28
9
50*
31

11*
51*
31*
11

50

28*
7

45

(Simple
(cube

[Hex.
50"

8"

99 49'

50"

0-7934915

close-

[packing
30

43
44
45
45
46
47
47
48
48
49
50

63

30

64
30
65
30
66

30
67
30
68

51

30

51

69

52
53
53
54

30
70
30
70 31'

44'

18
21

100

23

101

00

23*
25
25
24*
22*

101

37

19*
15*
10*

104

49*
25
9*
35

105
105

9*
43*

1-7370

43

1-7756

21

00

1-8156
1-8572

77
76
75
74
73
72

39

1-9003

71

19

1-9451

59*
40
21*
3*
46
29

1-9917

70
69
68
67
65
64
63
62

49
39*
29

61

17

51

1-6636

28

1-6997

2-0402
2-0908
2-1435
2-1985
2-2561
2-3163
2-3794
2-4456

13

57

41*

54 44'

8"

2-4495098

60

4*
57

4*

60 00'

102
102
103
104

106
106
107
107
108
108
109

0-80052
0-80892
0-81766
0-82683
0-83644
0-84651
0-85707
0-86818
0-87987
0-89210
0-90501
0-91860
0-93295
0-94809
0-96408
0-98101
0-99893

13*

17

50
22
54

25*
56
26*

109 28'

[Cubic
16"

1-0000

close-

[packing
71

30
72

30
73

55
56
56
57
58

27

59

46
33

2-5151
2-5883
2-6654

2-7467
2-8327

58
57
56
55
53

154

50
35
18*
1*

43

109
110
110
111
111

56*
25*
54
22
49*

1-0180
1-0381
1-0596
1-0824
1-1068

3.9.

HEXAGONAL-RHOMBOHEDRAL TRANSFORMATIONS

TABLE

Pa

Pi

73

58 33'
30'

59

211
10

30

60
60

74
75

61

30

76
30
77
30
78

30
79
30
80
30
81

30
82

30
83

30
84
30
85

30
86
30
87

30
88

30
89
30

90

62
63
64
65
66
66
67
68
69
70
71

72
73
74
75
76
77
78
79
80
81

82
83
84
85
86
87
88
89
90

59

49
39
30
21
13

5*
58

511
45*
391
341
291
251
211
18
15

12
10
8

41
31
21
11
1

01
01
00
00
00
00

3.9.1 {continued)

c/a

2-8327
2-9237
3-0202
3-1228
3-2321
3-3487
3-4735
3-6073
3-7512
3-9064
4-0743
4-2567
4-4554
4-6727
4-9115
5-1752
5-4679
5-7947
6-1621
6-5782
7-0532
7-6010
8-2397
8-9937
9-8987
11-004
12-385
14-160
16-525
19-835
24-800
33-072
49-615
99-238

a R /a

53 43'

111

491'

1-1068

52

23

161

1-1327

51

21
401
171
531
28
2

112
112
113
113
113
114
114
115
115
115
116
116
116
117
117
117
117
118
118
118
118
118
119
119
119
119
119
119
119
119
119
119
119
120

421

1-1605

1-1903

33
57

1-2223

201
431
51
27
48
71
27
451
31
20
36
511

1-2939

49
48
46
45
44
42
41

39
38
36
35
33
31

341
6
361
6
341
2

281
54

30
28
27
25
23
22
20

191
43

18

51

61
281
50
11

311

17

10

15
13

29
461

12
10

4
221

381

55

111

28
44

00

155

1-2567
1-3338

1-3772

1-4244
1-4757
1-5318

1-5934
1-6611

1-7360
1-8192

38

1-9118
2-0160
2-1336
2-2677
2-4212
2-5986
2-8066
3-0531
3-3497
3-7133
4-1686
4-7551

44
49

5-5381
6-6370

6
191
32

44
551
6
15

231
31

53

8-2866

56
58

11-039

591

33-177

00

16-538

TABLE

3.9.2

Hexagonal-to-Rhombohedral Transformation of Indices

Given

hkil

hkil,

where /=3w Il-/

the corresponding rhombohedral indices are hR +n,

hkil

Ar&r'r

13

hR

hkil

^r^r/r

kR +n, lR +n.

Mr

6 TO

7 TT

T2

9 13

8 TO

4 10 T4

TO

10

TO"

9 TT

11

TT

2 10 T2

4 12 T5

4 13 T7

4 14 T8

4 TO

8
8

4TT
412

12 T2

11

T3

T3

2 12 T4

14 T4

2 13 13

510

2 14 T5

13

15

13

4 15 19

4 TO

4 16 20

16 T6

6 TO

2 15 T7

5 nr

17 17

6 TT

2 16 T8

5 TT

6 T2

2 17 T9

7 T2

2 18 20

7 13

18 18

19

T9

V 20
Am\f 20
^\J

2
1

5 12

16

6 T2

3
1

11 13

14

5 TO

6 TT

V/

3
J

4
5

712

8 T3

911

5 10 13

9
9

7 TO

5 11 T5

TT

5 12

9H

5 13 T8

3 TO

3TT
4TT

"TO

3 10 T3"

5 14

3 11

T4

5 15 20

T3

19

10 TT

11 T2"

3 12

12

3 13 T5"

13 13

3 14

T7

4 TO

17

14

3 15 T8

4 TT

15 T5

16 T7

TO

3 16

T9

5 TT

5 TT

3 17

20

5 T2

4 TO

5 TT

17 18

6 TT

18

T9

6 T2

19 20

6 13

15

156

6 12

713

3.9.

hkil

HEXAGONAL-RHOMBOHEDRAL TRANSFORMATIONS

TABLE

3.9.2 (continued)

hkil

^R JcrIr

Ar^r'r

T4

9 T3

4 13

13

14

13

13

213

13

3 15

6 T3

6 11 17

71

6 13 19

6 14 2D

17

2 ID

9 18

3 TT

115

10

ID

13

7 2D

ID

10

TT

3 TD

10

2 T2

6 13

8 T3

915

T4"

7 10 17
7 11 18
7 12 19

2
1

7 13 2D

5 T8

13

9 11 2D

10

6 19

T2

13

13

417

10

4 TT

10

315

10

4 1?

2
1

T4

10

T3

10

4 18

11

14

519

11

14

6 2D

12

15

13

10

11

11

11

7 17

10

8 18

10

10

ID

10

TT

T2

15

15

15

15

3 18

15

4 T9

12

15

2D

12

T5

11

2 TI

16

19

11

T4

16

2 TD

11

4T3

16

2 18

TT

11

16

19

415

11

6 T7

10

16

4 2D

5 T3

15

11

18"

10

11

8 T9

10

17

17

17

2 19

17

7 13

0S

11

9 2D

11

8 IB

9 17

12

on

8 10 18

12

III

ID

12

2 14

8 11 T9
8 12 2D

10

12

12

9
9

9
1

TD

2 TT

312

2
1

3 13

4 T5

10

11

11

12

12

12

17

T7

12

T8

12

12

13

12

5
7

2D

18

18

18

19

13

18

2 2D

13

T9

13

13

14

10

10

12

5 17

12

6 18

12

7 19

11

12

2D

11

157

2 17

14

14"

10

15

11

11

11

10

2 IT

11

11

11

2 TD

17

6 1?

10

10 10 2D

2 15

10

14

14

10

10

9 19

10

5 T3

10

14

14

Ar r'r

14

9 10 T9

13

6 10 15

6 12 18

hkil

19
19

20

2D
2D

General and Special References


[1]

Niggli, P. Geometrische Kristallographie des Diskon-

[6]

tinuums, p. 13. (Leipzig, 1919.)


[2]

Barker, T. V.

[7]

Graphical and Tabular Methods in


(Thomas Murby and Co.,

Terpstra, P.
Kristallometrie,
Groningen-Batavia, 1946.)

[4]

Pardillo, F.

[5]

Friedel,

Donnay,

J,

D. H., and Nowacki, W. Crystal Data,

Patterson, A.
p.

84.

Mem. Real. Acad. Ciencias


Barcelona, 19, 15, 1926.
G.

D. H. Naturaliste Canadien,

Geol. Soc. Am.,

1922.)

[3]

J.

67, 145-54,

1940.

Crystallography, p. 61.

London,

Donnay,

Lecons de Cristallographie,

p.

Mem.

60, p. 138, 1954.

and Love, W. E. Acta

Cryst., 10,

111-16, 1957.
[8] Weber, L. Z. Krist., 57, 200-3, 1922.
[9] Bozorth. Phys. Rev., 26, 393, 1925.
[10] Landau, E. Handbuch der Lehre von der Verteilung
der Primzahlen, Vol. 1, p. 550. (Teubner, Leipzig

(Wolters,

L.,

Artes,

and

245.

(Berger-Levrault, Paris, 1926.)

[11]

Berlin, 1909.)

Ebert, F. Acta Cryst.,

Nicholas,

1, 338, 1948.

F. The Simplicity of Miller-Bravais


Indexing. Acta Cryst., 21, 880, 1966.

158

J.

Section 4

DIFFRACTION GEOMETRY
4.1-4.6.
4.7.

H. T. Evans,

W. Parrish and A.

J.

Jr., and

K. Lonsdale

C. Wilson, with assistance from E. R. Pike

page
4.1.

Classification of Diffraction Methods

161

4.2.

Fixed-crystal Methods

164

4.3.

Moving Single-crystal Methods

175

4.4.

Weissenberg Method

185

4.5.

Buerger Precession Method

194

4.6.

Random-orientation Methods

202

4.7.

Precision Measurement of Lattice Parameters of Polycrystalline Specimens

216

This section classifies the standard methods for resolving, recording and
geometrically interpreting diffraction effects from crystals, and presents tables
and charts which have proved most useful in connection with these methods.

4.1. Classification of Diffraction


In order to describe any diffraction method comit is necessary to specify

relative to the incident

pletely

(c)

wavelength or range of wavelengths used,


together with the geometry of the incident
beam.
[A description of the source of radiation (e.g.
nature of anticathode, size and uniformity of focus,
conditions of running X-ray tube), and details of
monochromatization or filtering, collimation (diameter of pinholes, width of slit, amount of divergence or convergence), all help to specify the nature
of the incident beam more exactly.]

I.

of technique

Fixed-crystal

The type and geometry of the recording device

movement, and to the incident beam.


The principles and application of various methods
and techniques are treated at length in a number of
well-known textbooks (General References). They are
briefly described here,

with reference to the tables

applicable to each.

TABLE

Name

to the recording

(Geiger counter with automatic recording, ionization spectrometer, photographic plane film or plate
in front-, side- or back-reflection position, cylindrical camera of stated diameter, etc., position and
geometry of screens, pressure and nature of gas in
camera) and its position and conditions of movement (if any) relative to both the crystal and crystal

The texture of the crystal specimen, its temperature


and pressure, orientation and conditions of movement (stationary, oscillating, rotating or precessing)

Classification of the

beam and

device.

(a) the

(b)

Methods

4.1.1

Main X-ray

Diffraction Techniques

Radiation

Condition of specimen

Detecting device

White (range of A);

Single crystal; stationary

Photographic

Methods

Laue

collimated

Used

early analysis of simple structures crystal symmetry (see


or mosaic or both in parts, and type of mosaicity) and shape;
distinguishing between optical isomers (enantiomorphous, see Vol. I, 4.4), absolute configuration [15, 23].
Geiger-counter techniques are usually unsuitable because the diffracted beams have a wide range of wavelengths
(see Section 4.2 and Tables 4.2. 1.1 A, 4.2.1. IB, 4.2.1.2; general references [8] [9]).

Vol.

I,

for determination of axial ratios

and angles

3.7); crystal orientation; texture (ideal

Monochromatic

Stationary crystal

Single crystal; stationary

(or

Photographic or Geiger
counter

filtered characteristic);

collimated

Small unit

cell:

used for observation of single diffraction

for example, change of temperature or strain

Large unit

cell: direct

Diffuse-spot

observation of reciprocal

Monochromatic

effects in

order to observe transformation point under,

[2].

lattice,

(or

filtered characteristic);

collimated

which

is

of very small mesh

Single crystal; stationary


in

a succession of

[9].

Photographic or Geiger
counter

positions

Used for observation of "non-Bragg" effects (diffraction outside reciprocal-lattice points), e.g. thermal- vibration
waves, incipient crystallization in new phase, disorder, distortion [25] [26]. Interpretation as for 4.3 or individual
to each case.
Kossel or divergent-beam

Monochromatic

(usually

Single crystal; stationary

plus white); divergent

Photographic; usually
plane film

Precision measurements of spacing, texture, symmetry, orientation, Renninger effect [27].


161

4.1.

CLASSIFICATION OF DIFFRACTION METHODS

TABLE
Name

of technique

4.1.1 {continued)

Radiation

Condition of specimen

Detecting device

Moving Single Crystal and Stationary Film or Detector

II.

Monochromatic

Rotation

{or

filtered characteristic)

collimated

Repeat distance

Single crystal, rotating

Photographic or Geiger-

about zone axis or other

counter, or other ionization

principal direction

technique

(identity translation) along rotation axis. Bravais lattice.

very simple structures (see Section 4.3 and Tables 4.3.2, 4.3.3

Monochromatic

Oscillation

{or

filtered characteristic)

collimated

Axial lengths. Complete analysis of

[9] [35]).

Single crystal, oscillating

Photographic, usually a

through

pack of cylindrical films

etc.,

5, 10, 15,

with overlapping

settings

Used
sities

for crystal setting, for improved resolution as compared with rotation method, for observation of intenfor three-dimensional structure analyses (see Section 4.3, Tables 4.3.2, 4.3.3 [9] [35]).

Monochromatic

Inclined

{or

filtered characteristic);

collimated

Single crystal, oscillating

Resolution improved, but suitable only for very simple structures.


rotated about normal to plane of plate. See [5] [16].

Random

Monochromatic

rotation

{or

filtered characteristic);

Photographic, usually a

or oscillating about a

cylindrical film

Determination of system by multiplicity measurements (Vol. I,


ground sphere) for purposes of setting

tion of crystal (especially

Multiple exposure

Monochromatic

(or

filtered characteristic);

collimated

Useful for studying plate-shaped crystals

Single crystal, rotating

random

collimated

Photographic

about axis at known


angle to a zone axis

direction
3.5).

Identification of rare specimen.

Orienta-

[28].

Single crystal or powder;

Photographic. Cylindrical

under changing

film pack, behind screens

conditions

moved by

regular steps

Variation of unit-cell size or intensities with change of conditions. Measurement of phenomena such as
"Renninger effect" which depend on crystal orientation. Making of intensity scales [22] [30].
Geiger-counter diffracto-

Monochromatic

meter. Ionization

filtered characteristic) or

{or

Single crystal, rocked

through each reflecting


characteristic^- continuous, position. {Also powders
Collimated, sometimes
and fibrous materials,

spectrometer

by special

slit

systems

see

IV below.)

One- or two-circle Geiger


counter, with or without

automatic recorder or
proportional counter,
ionization chamber,
scintillation counter

Most accurate determination of positions,


ment of wavelengths using standard
III.

integrated intensities

and

profiles of diffraction spectra.

Measure-

crystals [9] [31].

Moving Single Crystal and Moving Film or Detector


Monochromatic {or
Single

Weissenberg

filtered characteristic)

collimated

crystal; rotating

or oscillating about
zone-axis normal or
inclined to incident

beam

Cylindrical film {pack)

moving behind screens, to


and fro parallel to, and
synchronously with
rotation about the zone
axis; sometimes with
integrating

mechanism or

Geiger-counter attachment

dimensions, lattice type, symmetry, intensities, with or without integrating mechanism)


all systems. Making of intensity scales. Most suitable for crystals where large range of
reflections in high-order region is required. See Section 4.4 and Tables 4.4.1^1.4.2 [3] [6] [7] [9]. The Sauter and
Schiebold methods are variations of the moving-film technique, less commonly used [3].

Complete data

(cell

for structure analysis in

162

4.1.

CLASSIFICATION OF DIFFRACTION METHODS

TABLE
Name
III.

of technique

4.1.1 {continued)

Detecting device

Condition of specimen

Radiation

Moving Single Crystal and Moving Film or Detector {continued)

Buerger precession

Monochromatic

Single crystal, oscillating

{or

filtered characteristic) ;

collimated

about two mutuallyperpendicular zone


axes

Plane film {pack) moving


behind screens, coupled
with crystal so as to be
stationary relative to

{and parallel

to) reciprocal

lattice

Most powerful method

for determining crystal orientation.

Gives data for complete structure analysis,

and lower atomic numbers. Gives undistorted image of reciprocal lattice.


See Section 4.5, Figs. 4.5.4, 4.5.5, and Tables 4.5.1-4.5.5 [4] [6] [20] [21]. The De-Jong-Bouman method also
gives undistorted image of reciprocal lattice, but usually with severely distorted spots (see [3] [19] and Section
especially for crystals of large unit cells

4.5,

Table

4.5.6).

IV. Random-orientation Methods

Powder

{rotating).

Debye-Scherrer. Hull

Monochromatic

Rotating powder or

{or

filtered characteristic) ;

polycrystalline specimen

collimated

Photographic or Geiger
counter. Focusing camera
may be used {SeemannBohlin)

Simple structures (especially metals). Intensity of strong lines (to minimize extinction). Axial ratios of highstructures. Partial analysis of low-symmetry structures only available as powders. Crystallite size.
Transformation conditions. Thermal expansion. Effect on structure of physical changes of other kinds (e.g.
ferroelectric, magnetic, antiferromagnetic, pressure, chemical, etc.). Precision data. Comparison of isomorphous
crystals. Measurements on series, such as long-chain compounds (variation of lengths of chain, or position of
side substituents). Alloys of varying composition. Phase diagrams. Identification of member of series or of
mixture. Identification problems in general (finger-print method). See Sections 4.6-4.7 and Tables 4.6,

symmetry

4.6.2A,B

Powder

[1] [2] [5] [6] [7] [8] [11] [12].

{stationary)

{transmission)

Principal neutron-diffraction technique [14].

Monochromatic

Powder or other

{or

filtered characteristic) ;

Stationary

collimated

Preferred orientation. Grain

size.

polycrystalline specimen.

Photographic {usually
plane film) or Geiger
counter

Strain measurements. Crystallite size in fine powder, dimensions

< 10 -5 cm.

[1] [2] [6] [7] [8] [11] [12] [13].

Back-reflection

method

Monochromatic

{or

filtered characteristic);

Massive polycrystalline
specimen

Plane film surrounding


incident

beam

collimated
Distortion, grain size, preferred orientation.

hardness

Correlation with physical properties such as microstructure or

[1] [2] [8].

Fibre method

Monochromatic

{or

filtered characteristic);

collimated

rotating about fibre axis

Photographic, usually on
plane film, normal to the

normal

incident

Fibrous, stationary or
to incident

beam,

beam

or about a normal to
the fibre axis

Identity period along fibre axis; size, structure and arrangement of micelles; preferred orientation ^nd determination of orientated textures [6] [8] [9].
;

Small-angle {low-angle)

Monochromatic

Any

method

collimated

special camera.

texture, but in

Non-

crystalline material alto

Reference

[24].

163

Photographic or Geiger
counter

Methods

4.2. Fixed-crystal

measurements made on an optical


goniometer, standard projection methods, as well as
special projection methods, have been extensively used.

For

4.2.1.

these, as for

of the Bragg angle

in Vol.

PL =rtan20
P G =pcot0

Ps=P

Section 3.7.

I,

page

Two

Tables

4.2. 1.1

PL Ps P G
,

..-.(2)
(3)

reflected ray

PR =ptan0
and B give corresponding

for the front-

.,..(4)

values of

and back-reflection regions

respectively over a range of angles of deviation of 20.

25).

cases need to be considered

Plane

...-0)

1+ sin0

For the stereographic projection of the


on to the equatorial plane

This method has been superseded by the use of


(a) gnomonic projection or 1 of the normals to
(b) stereographic projection} the reflecting planes
films, front

or back reflections, normal to

incident beam.

Cylindrical films, cylinder axis normal to incident

2.

are required

cos

Laue patterns were originally studied by stereographic projection of the reflected rays (W. L. Bragg

1.

6,

Laue Method

All reflections are in general due to different X-ray


wavelengths, but all orders of the same spectrum give
one single reflection. The symmetry of Laue patterns
corresponding to the various point groups is given

[31],

to another, the following relationships, given in terms

beam.

For Table

4.2.1.1 A:

For Table

4.2. 1

(p=15 cm for Ps
r=5 cm
lp=2 cm for P G

cm
B r= 5 cm fp=15
[p=50cm

for

for

Ps
PG

These values of p are chosen because they give convenient ranges of P s and of P G , but if other values of
r or p are used, appropriate adjustments must be made.
These tables are not intended for direct use. They
plotted as graphs; or straight stereographic
or gnomonic rulers may be constructed for suitable
values of r and p. Such a ruler has PL to the left,
PS (P G) to the right of a pivot which is placed at the
centre of the photograph (origin of the projection).

may be

*k

k-

Corresponding poles L, St(G) are numbered to correspond to each other, and it is therefore simple to
transform the Laue pattern directly to the stereographic or gnomonic projection without intermediate
measurements. If either projection is subsequently to
be used with a. stereographic or gnomonic net, the
scale must be adjusted. For a stereographic net of

2xcm the P s numbers in Tables


and B must be multiplied by x/15.

diameter

The use of a stereographic net is described in many


textbooks, and in general the charts commercially
available (Sec. 1.2, p. 1) are excellent, being much more

Projection pole

Fig. 4.2. 1.1(1) Geometrical principles of the spherical,


stereographic, gnomonic and Laue projections.

4.2.1.1.

4.2. 1.1

accurate than most people can draw them. They are,


however, of particular sizes and are therefore not
suitable for every use without accurate enlargement.
description of the stereographic, gnomonic and

Plane Film

shows the graphical relationships involved, for the case of Laue patterns on a plane film,
between the incident beam direction SN, which is also
the normal to the plane Laue pattern, the Laue pole L
and the spherical, stereographic and gnomonic poles,
S p St and G, and the stereographic projection S r of
the reflected beam. If p, the radius of the sphere of

other nets and types of projection and a comparison


of their advantages and disadvantages are given by

Fig. 4.2.1.1(1)

Henry, Lipson and Wooster [9].


Various nets may be constructed as follows:
Polar Stereographic Net

gnomonic projection and of

Concentric circles of radii p tan </2, where p is the


radius of the projection circle and $ the angle between the directions (CN, CS P in Fig. 4.2.1.1(1)) of

the film coincide. The lines producing the various projection poles for any given crystal plane are coplanar
with the incident and reflected beams.
In order to transform from one type of projection

the projection diameter and the projected radius.


is usually varied by 2 from 0 to 90.
(b) Intersecting these circles are a set of regularlyspaced diameters at, say, 2 intervals.

projection,

is

taken equal to

tance, then the planes of

r,

(a)

the crystal-to-film dis-

<f>

164

4.2.

FIXED-CRYSTAL METHODS

TABLE

4.2.1.1A

Table for Conversion of Front-reflection Laue Patterns to Stereograpbic or Gnomonic Projections


See page 164 for explanation of this table

20

P L(f)

Ps

Pg

r=5cm

p=15 cm

p=2cm

0
1

2
3

4
5

0-0873
0-1746
0-262
0-350

15
14-87
14-74

P L(!)

Ps

Pg

r=5 cm

p=15 cm

p=2cm

30

2-887

11-51

7-464

31

3-004
3-124

11-41

7-212

11-30

3-247

11-20

6-975
6-752

3-373

11-10

6-542

20

oc
229-2
114-6

14-61

76-38

14-48

57-27

32
33
34
35

3-501

11-00

6-343

36
37
38
39

3-633

10-90

6-155

3-768

10-80

5-977

3-906

10-70

5-808

4-049

10-60

5-648

4-195
4-346

10-50

5-495

10-41

5-349

4-502

10-31

5-210
5-077
4-950

0-437
0-526
0-614

14-36

45-81

6
7

14-23

38-16
32-70

0-703

13-99

0-792

13-87

10

0-882
0-972

13-74

11

12

1-063

13-51

13

1-154

13-39

14

1-247

13-27

22-86
20-77
19-029
17-554
16-289

15

1-340

13-15

16

1-434

13-04

17

1-529

12-93

13-382

18

1-625

12-81

12-628

19

1-722

12-70

20

1-820

21

1-919

22
23
24

2-020
2-122
2-226

25

26
27
28
29

14-11

13-62

28-60
25-41

40
41

42
43
44

4-663

10-21

4-828

10-12

15-192

45

5-000

10-02

4-828

14-231

5-178

9-93

4-712

11-952

46
47
48
49

12-59

11-343

12-48

10-791

12-37

10-289

5-362

9-83

5-553

9-74

5-752

9-65

4-600
4-492
4-389

50

5-959

9-56

4-289

51

6-174

9-46

4-193

6-400
6-635
6-882

9-37

4-101

9-28

4-011

9-19

3-925

12-26

9-830

12-15

9-409

52
53
54

2-332

12-04

9021

55

7-141

9-10

3-842

2-439
2-548

11-93

8-663

7-413

9-01

3-761

11-83

8-331

7-699

8-92

3-684

2-659

11-72

8-022

8-002

8-84

3-608

2-772

11-61

7-733

56
57
58
59

8-321

8-75

3-535

165

4.2.

FIXED-CRYSTAL METHODS

TABLE

4.2.1.1B

Table for Conversion of Back-reflection Laue Patterns to Stereographic or Gnomonic Projections


See page 164 for explanation of this table

P L(b)

Ps

r=5 cm

p=15 cm

P L(b)
r=5 cm

Ps

Pg

p=15 cm

p=50cm

120

8-660

4-019

121

8-321

3-949

28-868
28-289

150

2-887

1-975

13-398

151

2-772

1-908

122

8-002

3-877

12-931

27-716

152

2-659

1-842

123

7-699

12-467

3-809

27-148

153

2-548

1-775

12-004

124

7-413

3-740

26-586

154

2-439

1-709

11-544

125

7-141

3-671

26-029

155

2-332

1-643*

11-085

126

6-882

3-601

25-477

156

2-226

1-577

10-628

127
128

6-635

3-532

1-510

10-173

3-463

9-719

3-394

2-020
1-919

1-444

129

157
158
159

2-122

6-400
6-174

24-929
24-387
23-849

1-378

9-267

20

Pg
p=50 cm

20

130

5-959

3-326

23-316

160

1-820

1-312

8-817

131

5-752

3-257

22-787

161

1-722

1-246

8-367

132
133

5-553

3-188

1-625

1-181

7-919

3-120

163

1-529

1-115

7-473

134

5-178

3-052

22-262
21-741
21-224

162

5-362

164

1-434

1-049

7-027

135

5-000

2-984

20-711

165

1-340

0-983

6-583

136

4-828

2-916

166

1-247

4-663

2-848

167

1-154

0-917
0-852

6-139

137

20-202
19-696

138

4-502

2-780

19-193

168

1-063

0-786

5-255

139

4-346

2-713

18-694

169

0-972

0-720

4-815

140

4-195
4-049

2-645

18-199

170

0-882

17-706

171

0-792

0-655
0-589

4-375

2-578

142
143
144

3-906

2-510

17-217

0-703

2-443

16-730

3-633

2-376

16-246

0-614
0-526

0-524
0-458
0-393

3-497

3-768

172
173
174

2-621

141

5-697

3-935
3-058

145

3-501

175

0-437

0-327

2-183

3-373

2-309
2-242

15-765

146

15-287

176

9-262

1-746

147

3-247

2-175

14-811

177

0-350
0-262

0-196

1-310

148

3-124

2-108

14-338

178

0-175

0-131

0-873

149

3-004

2-041

13-866

179

0-087

0-065

0-437

166

FIXED-CRYSTAL METHODS

4.2.

Wulff Stereographic Net

Two

sets

of circles or arcs of circles, each

collinear centres, the lines of centres being

each other, through the centre


radius p.
(a) Centres at p cosec

has to be constructed for a particular crystal-toand it consists essentially of two sets of


curves, the formulae of which are given by Bernalte,
A. (1965), Acta Cryst., 19, 916 together with a halfIt

film distance,

having

set

normal to

of the projection

circle protractor (Fig. 4.2.1.1(2)) [32].

circle,

(b)

Centres at

cot

cf>

from O, radius p cot


from O, radius p cosec

An

<f>.

<f>

<f>.

4.2.1.2.

Gnomonic Net

p tan from
an equatorial line (through
and normal to the
plane of the paper in Fig. 4.2.1.1(1)), intersected by
Symmetrical coplanar hyperbolae of equations

(a) Parallel straight lines at intervals

<j>

(b)

>

where

y=0

excellent description of the use of this chart

given by C. S. Barrett

is

normal to

set (a)

is

pages 167-72.

Cylindrical Film

special chart

is

used for the interpretation of a

Laue pattern on a cylindrical film, cylinder axis normal to the incident beam. The data for the construction of such a chart, given in Tables 4.2.1.2A, B, C, D,
are obtained as follows.

= p2( 1+ ^2) tan 2

equatorial line of set

[2],

x=0

and

is

the

(a).

detailed discussion of the construction of stereographic and gnomonic nets, suitable for self-teaching,
is to be found in W. P. Davey's Study of Crystal

Structure and

its

Applications (McGraw-Hill,

York and London,

1934), which, however,

of print. See also H. Tertsch

is

New

now

out

[34],

Greninger Chart

used for reading angular relations on backLaue photographs. It provides a quick way
of determining the orientation of a single crystal, or
the relative orientations of two individual grains in
an aggregate or of the components of a twin.
This

is

reflection

Fig. 4.2.1.2(1). Geometrical principles of Laue photography on to a cylindrical film with axis normal to the
incident beam.

In Fig. 4.2.1.2(1),

PO

is

the incident

the normal to the reflecting plane,

~~\
\

^LT^Er:

f4-l4-f~n/~^+^f
z
:

ted

y -W44=R=P F

beam

Y being the point in

(S),

beam

(S

),

CN

and CY the diffracwhich CY intersects

the cylindrical film, giving a Laue spot.

PXO

&.

axis.

to

is

Let

the equatorial plane,

normal to the cylinder

YX be normal to PXO; XT and YT normal

CO. Then ZOCY=20, where 6 is the Bragg angle.


is coplanar with PO, CN and CY, and therefore

YT

ZXTY=0

^%4'

is

the angle between the equatorial plane

and the plane of incidence. The direction CN is fully


specified by 6 and 0, and if these are known, the posi80

9
1

tions of the

uiwVwwSs*^^

plotted

When

is

normals to the

on a stereographic
the film

specified

is

reflecting planes

can be

net.

laid flat, the position of each spot

by Cartesian co-ordinates x

and y=YX. Let the cylinder radius be

r.

(arc

OX)

Note

that

^YCX=x> ZXCT=y*in Buerger's notation (see Table


Fig. 4.2.1.1(2).

Greninger chart

4.3.1,

[32].

167

page

175).

FIXED-CRYSTAL METHODS

4.2.

Y=

cos 20=cos x-cos

cos

tan -1 - j cos -

y=XT tan 0=r sin _.tan

Also

of the film limited by y=0, y=80 mm, x=0 and x=


45 mm. Reference to Fig. 4.2. 1 .2(3) shows how the rest
of the chart for
up to 360 and 6 to 90 is obtained
by symmetry operations on this unit. The accuracy of

.... (1)

(2)

the tabulated figures varies

mm

For a cylindrical camera of radius 28-65


and if
x and y are measured in mm. these equations reduce to
cos

20= cos

cos 2x
28-65
h-'dv)

y=28-65

sin

..(4)

size.

The angles 6 and 0, read off from the chart laid


over the film, can be used to plot a stereogram as

the angles being expressed in degrees.

given in terms of x and


for
For lines with 0-51 to 0=90

In Table 4.2.1.2A, y

0=1

0=70.

to

is

the separation of points to be plotted which have

x values

(5, 10, 15,

20

increases rapidly as

mm) is large, and this

culties in plotting lines in this region,

gives x in terms of y

For

less

follows

low

separation

To overcome

increases.

mm.

a camera of any other radius is used, either x and


y can be corrected to correspond to a camera of radius
28-65 mm, or equations (1) and (2) can be used to give
new figures, or the chart can be enlarged to the required
If

..(3)

2x.tan0

from place to place on the

chart but should be within 0-02

diffi-

Table 4.2.1.2B

and 0, for 0=51 to 0=90.

than 71, Table 4.2.1.2B by

itself gives

mm

widely separated points in the region x=35


to
x=45 mm. The range y=0 to y=80mm covers the
size of films normally used.
Table 4.2.1.2C gives x in terms of y and 6, for 0=0
to 0=45. Extra points to facilitate drawing are given
in Table 4.2.1. 2D, where y is tabulated for x=0 and
x=5
for 0=0 to 0=45.

mm

The

families of curves (a) of constant 6

0.

The

and

(b)

showing the
planes having
defined by the angles (90 -0) and 0.

Fig. 4.2.1.2(2). Stereographic projection

chart obtained from these tables consists of two

direction of the reflected

of constant

the

figures given in the tables cover the one-eighth

TABLE

normal

is

the direction

CY in

beam

R from

Fig. 4.2.1.2(1).

4.2.1.2

Tables for Conversion of Cylindrical Laue Patterns to Stereographic Projections

Prepared by

M. Canut and checked by

I.

E.

Knaggs and G. Bullen

For layout see Fig. 4.2.1.2(3). The tabulated figures give a convenient scale for drafting, but the chart
reduced photographically to any required diameter size of camera, for direct use with film.

TABLE

4.2.1.2A. Table of y in terms of x and 0. (x

and y in

mm and

in degrees. r=28-65

10

may be

mm.)

11

12

\s^

0-09

0-17

0-26

0-35

0-44

0-52

0-61

0-70

0-79

0-88

0-97

1-06

10

0-17

0-34

0-51

0-69

0-86

1-03

1-20

1-38

1-55

1-73

1-91

2-08

15

0-25

0-50

0-75

1-00

1-25

1-51

1-76

2-01

2-27

2-53

2-79

3-05

20

0-32

0-64

0-97

1-29

1-61

1-94

2-26

2-59

2-92

3-25

3-58

3-92

25
30
35
40
45

0-38

0-77

1-15

1-54

1-92

2-31

3-48

3-87

4-27

4-67

0-87

1-30

1-74

2-17

2-61

2-70
3-05

3-09

0-43

3-49

3-93

4-38

4-82

5-27

0-47

0-94

1-41

1-88

2-36

2-83

3-31

3-78

4-75

5-23

5-72

0-49

0-99

1-48

1-97

2-47

2-97

3-46

3-97

4-27
4-47

4-98

5-49

6-00

0-50

1-00

1-50

2-00

2-51

3-01

3-52

4-03

4-54

5-05

5-57

6-09

168

4.2.

FIXED-CRYSTAL METHODS

TABLE
13

14

15

16

4.2.1.2A {continued)

17

18

19

20

21

22

23

24

2-21

N.

1-15

1-24

1-33

1-43

1-52

1-62

1-71

1-81

1-91

2-01

2-11

10
15

2-26

2-44

2-63

2-81

3-00

3-18

3-38

3-57

3-76

3-96

4-16

4-36

3-31

3-57

3-84

4-11

4-38

4-66

4-93

5-22

5-50

5-79

6-08

6-38

20

4-25

4-59

4-94

5-28

5-63

5-99

6-34

6-71

7-07

7-44

7-82

8-20

25
30
35
40
45

5-07

5-47

5-88

6-30

6-71

7-13

7-56

7-99

8-43

8-87

9-32

9-77

5-73

6-19

6-65

7-12

7-59

8-06

8-55

9-03

9-53

10-02

10-53

11-05

6-22

6-71

7-22

7-72

8-23

8-75

9-27

9-80

10-34

10-88

11-43

11-99

6-52

7-04

7-56

8-09

8-63

9-17

9-72

10-27

10-83

11-40

11-98

12-57

6-62

7-15

7-68

8-22

8-76

9-31

9-87

10-43

11-00

11-58

12-16

12-76

25

26

27

28

29

30

31

32

33

34

35

36

3-61

^v
5

2-32

2-43

2-54

2-65

2-76

2-87

2-99

3-11

3-23

3-36

3-48

10
15

4-57

4-78

4-99

5-21

5-43

5-66

5-89

6-13

6-37

6-61

6-86

7-12

6-68

6-99

7-30

7-62

7-94

8-27

8-61

8-95

9-31

9-67

1003

10-41

20

8-59

8-99

9-39

9-80

10-21

10-63

11-07

11-51

11-96

12-43

12-90

13-39

25
30
35
40
45

10-23

10-71

11-18

11-67

12-17

12-68

13-19

13-72

14-26

14-81

15-37

15-95

11-57

12-11

12-65

13-19

13-76

14-32

14-91

15-51

16-12

16-74

17-38

18-03

12-56

13-13

13-72

14-32

14-93

15-54

16-18

16-83

17-49

18-17

18-86

19-57

13-16

13-76

14-38

15-01

15-65

16-29

16-96

17-64

18-33

19-03

19-76

20-51

13-37

13-98

14-60

15-24

15-89

16-54

17-22

17-91

18-61

19-33

20-06

20-82

37

38

39

40

41

42

43

44

45

46

47

48

3-75

3-89

4-03

4-18

4-33

4-48

4-64

4-80

4-97

5-15

5-33

5-52

7-39

7-66

7-94

8-22

8-52

8-83

9-14

9-47

9-80

10-15

10-51

10-89

\
5
10
15

10-80

11-19

11-60

12-02

12-46

12-90

13-37

13-84

14-33

14-84

15-37

15-91

20

13-88

14-39

14-92

15-45

16-02

16-59

17-18

17-78

18-42

19-08

19-75

20-46

25
30
35

16-54

17-15

17-78

18-42

19-09

21-20

21-96

22-74

20-10

21-58

21-04
22-05
22-39

21-81

23-14
25-11
26-32
26-72

23-96
26-00
27-25
27-67

24-81

20-29
21-27
21-60

20-82
22-59
23-68
24-04

26-93
28-22

25-69
27-89
29-23

28-65

29-68

23-54
26-61
28-88
30-26
30-73

24-37

19-39

19-77
22-35
24-25
25-41
25-80

20-47

18-70

40
45

22-86
23-21

23-41

24-53
24-91

169

27-56
29-91

31-35
31-83

FIXED-CRYSTAL METHODS

4.2.

TABLE

49

50

52

51

4.2.1.2A (continued)

54

53

55

56

57

60

59

58

N^^

5-72

5-93

6-15

6-37

6-60

6-85

7-11

7-38

7-66

7-96

8-28

8-62

10

11-27

11-68

12-11

12-55

13-01

13-49

14-00

14-53

15-09

15-69

16-31

16-98

22-07
28-37

22-93

23-84

24-81

29-48

30-66

31-91

33-80
38-21

35-12

36-52

38-01

39-71

41-47
43-46

43-09
45-17

41-29
44-81

42-98
46-64

46-97

44-13

45-85

48-89
49-62

15

16-48

17-08

17-69

18-34

19-01

19-72

20-46

21-24

20

21-19

21-96

22-75

23-58

24-44

25-35

26-31

27-31

25
30
35
40
45

25-25

26-16
29-57

27-11

28-10

29-13

30-21

30-64

31-76

32-93

34-15

31-34
35-44

32-54

28-55
30-97

32-09

33-25

34-46

35-74

37-06

38-46

32-46

33-63

34-85

36-12

37-46

38-84

40-31

32-96

34-15

35-38

36-68

38-03

39-44

40-93

39-92
41-84
42-48

36-79

47-68

X.
62

61

64

63

65

66

67

68

12-32
24-26

70

69

N.

8-98

9-36

9-77

10-20

10-67

11-18

11-72

10

17-68

18-43

19-24

20-10

21-02

22-02

23-09

12-96

13-67

26-93

15

25-84

26-94

28-11

29-38

30-73

32-18

33-75

35-46

25-54
37-33

20

33-23

34-64

36-15

37-77

39-50

41-37

43-39

45-59

47-98

50-60

25
30
35

39-59

41-27
46-67

43-07
48-70

45-00
50-88

47-06

57-17
64-64

52-84

55-21

57-75

51-70
58-45
63-43

54-32
61-42

50-64

49-29
55-73
60-47

60-30

44-76
48-57

66-65

70-15

50-91

53-08

55-39

57-86

60-52

63-39

66-48

69-85

73-52

77-54

51-69

53-89

56-23

58-75

61-45

64-36

67-50

70-93

74-64

78-72

40
45

TABLE

4.2.1.2B.

51

0-lines. Table of

52

53

54

y and 0.

in terms of

55

53-21

56

(x

and y

57

58

in

mm

and

in degrees.

39-37

68-17
73-98

r=28-65 mm.)

59

60

61

62

63

2-55

4-06

3-92

3-78

3-64

3-51

3-38

3-26

3-13

3-01

2-89

2-78

2-66

10

8-21

7-92

7-63

7-35

7-08

6-81

6-55

6-30

6-06

5-82

5-58

5-35

5-13

15

12-55

12-08

11-62

11-19

10-76

10-34

9-94

9-56

9-17

8-80

8-44

8-09

7-74

20

17-22

16-53

15-87

15-24

14-64

14-05

13-48

12-94

12-41

11-89

11-39

10-90

10-42

25
30
35

22-49

21-50

20-56

19-68

18-84

18-04

17-27

16-53

15-82

15-13

14-47

13-83

13-21

29-00
40-80

27-45

26-05

24-77

23-57

22-47

21-42

19-50

18-60

17-74

16-92

16-13

36-33

33-52

31-29

29-41

27-75
35-19

26-25
32-53

20-44
24-89
30-38
39-48

23-62
28-52
35-35

22-43

21-32
25-36
30-26

20-26
23-98
28-33

19-26
22-69
26-59

37-67

34-06

31-39
39-00

40
45

38-94

50
55

170

26-86
32-55

4.2.

FIXED-CRYSTAL METHODS

TABLE
64

65

66

67

68

4.2.1.2B (continued)

70

69

71

72

74

73

75

76

2-44

2-34

2-23

2-13

2-02

1-92

1-82

1-73

1-63

1-53

1-44

1-34

1-25

10

4-90

4-69

4-47

4-26

4-06

3-85

3-65

3-45

3-26

3-07

2-87

2-69

2-50

15

7-40

7-07

6-74

6-43

6-11

5-80

5-50

5-20

4-90

4-61

4-32

4-04

3-75

20

9-96

9-50

9-06

8-62

8-19

7-78

7-36

6-96

6-56

6-17

5-78

5-39

5-02

25
30
35

12-60

12-01

11-44

10-88

10-33

9-79

9-26

8-75

8-24

7-74

7-25

6-77

6-29

15-36

14-62

13-90

13-20

12-52

11-85

11-21

10-57

9-95

9-34

8-74

8-15

7-57

18-29

17-37

16-48

15-62

14-79

13-99

13-21

12-44

11-70

10-97

10-26

9-56

8-87

40
45

21-47
25-01

20-32

19-22

18-18

17-17

16-21

15-28

14-37

13-49

12-64

11-81

10-99

10-19

23-56

22-19

20-92

19-70

18-55

17-44

16-38

15-35

14-36

13-39

12-45

11-53

50
55
60
65
70

29-17

27-24
31-77

25-49
29-36

23-90

22-42
25-44

21-03

16-12

15-02

13-94

12-90

19-29

17-97

16-71

15-49

14-30

34-41

18-47
20-69
23-08

17-27

38-79

19-72
22-17
24-84

21-44

19-90

18-45

17-07

15-74

27-84
31-40

25-69
28-64

23-75

20-29
22-24

18-72

17-23

26-28

21-96
24-17

20-45

18-77

36-17

32-17
37-02

29-14
32-57

26-58
29-31

24-32
26-61

22-28
24-22

20-37
22-07

84

85

86

87

88

34-71

27-30
31-38
37-20

33-22

23-74
26-75
30-29

40-41

34-86

28-89

75
80

\
\

77

78

79

80

81

82

83

89

1-16

1-07

0-97

0-88

0-79

0-70

0-62

0-53

0-44

0-35

0-26

0-18

0-09

10

2-31

2-13

1-95

1-77

1-59

1-41

1-23

1-05

0-88

0-70

0-53

0-35

0-18

15

3-48

3-20

2-92

2-65

2-38

2-11

1-84

1-58

1-32

1-05

0-79

0-53

0-26

20

4-64

4-27

3-90

3-54

3-18

2-82

2-46

2-11

1-75

1-40

1-05

0-70

0-35

25
30
35
40
45
50
55
60
65
70
75

80

5-82

5-35

4-89

4-43

3-98

3-53

3-08

2-64

2-19

1-75

1-31

0-88

0-44

7-00

6-43

5-87

5-32

4-78

4-24

3-69

3-16

2-63

2-10

1-58

1-05

0-53

8-19

7-53

6-87

6-22

5-58

4-94

4-32

3-69

3-07

2-45

1-84

1-23

0-61

9-41

8-64

7-88

7-13

6-39

5-66

4-94

4-22

3-51

2-80

2-10

1-40

10-64

9-76

8-89

8-04

7-21

6-38

5-56

4-75

3-95

3-16

2-36

1-58

0-70
0-79

11-88

10-89

9-92

8-96

8-02

7-10

6-19

5-29

4-39

3-51

2-63

1-75

0-88

13-16

12-05

10-96

9-89

8-85

7-83

6-82

5-82

4-84

3-86

2-89

1-93

0-96

14-46

13-22

12-01

10-84

9-69

8-56

7-45

6-36

5-28

4-21

3-15

2-10

1-05

15-80

14-42

13-09

11-79

10-53

9-30

8-09

6-90

5-73

4-57

3-42

2-28

1-14

17-17

15-65

14-18

12-76

11-39

10-04

8-73

7-44

6-17

4-92

3-68

2-45

1-22

18-59
20-07

16-91

15-30

13-74

12-25

10-79

9-38

7-99

6-62

5-28

3-94

2-63

1-31

18-22

16-45

14-76

13-13

11-56

10-03

8-54

7-08

5-64

4-21

2-80

1-40

171

90

4.2.

TABLE

4.2.1.2C.

0-lines.

\
1

1-00

FIXED-CRYSTAL METHODS

Table of x in terms of y and

2-00

2*

3-00

~l-65

6.

(x

and y

in

mm and 6 in degrees.

10

11

4-00

5-00

6-00

7-00

8-00

9-00

10-00

11-00

3-14

4-34

5-48

6-57

3-42

4-99

6-32

7-56

8-74

9-87

~3-25

5-27

6-87

8-28

~2-75

5-43

-0-7

n
10

\
y\

r=28-65 mm.)

5
10

12

13

14

15

16

17

18

19

20

21

22

23

12-00

13-00

14-00

15-00

16-00

17-00

18-00

19-00

20-00

21-00

22-00

23-00

11-00

12-08

13-17

14-24

15-30

16-35

17-39

18-44

19-48

20-52

7-31

8-90

10-37

11-74

13-04

14-29

15-5J

16-71

17-88

19-04

21-55
20-19

22-58
21-31

~2-33

5-64

7-79

9-56

-2-36

6-10

8-42

10-32

12-02

13-60

15-07

16-49

17-86

19-18

~3-24

6-87

8-04

10-44

12-50

14-35

16-04

-4-71

8-66

11-39

15

17*

9-28

~4-67

20
25

24

25

26

27

28

29

30

31

32

33

34

27-00
26-69
25-75
24-22
22-11

28-00
27-71
26-84
25-43
23-50

29-00
28-73
27-93
26-64
24-86

30-00
29-75
29-01
27-82
26-22

31-00
30-77
30-09
29-00
27-54

32-00
31-79
31-17
30-18
28-84

32-24
31-34

17-66

26-00
25-67
24-65
22-99
20-68

34-00
33-83
33-31
32-49

20

25-00
24-64
23-54
21-74
19-19

33-00

10
15

24-00
23-61
22-44
20-48

30-14

31-41

25
30
35

13-68

15-72

17-60

19-36

21-04

13-47

15-84

17-96

10-95

14-01

16-61

25-03

12-24

15-41

21-09
18-14

30-09
28-58
26-87

8-08

25-30
23-11
20-59

28-67
26-96

6-82

21-80
18-94

25-73
23-59

27-21

10-72

22-65
19-94

24-21

7-16

4-67

10-70

14-53

17-65

22-84
20-39

24-98
22-89

9-57

14-05
9-20

17-54

20-55

23-26

14-16

17-91

21-11

9-64

14-80

18-73

10-88

16-00

4-24

12-71

40
45
50
55
60
65
70

32-81

35

35-00
34-84
34-38
33-65
32-67
31-50
30-16
28-66
27-01
25-22

8-28

75

172

4.2.

FIXED-CRYSTAL METHODS

TABLE

4.2.1.2C (continued)

37

38

39

40

41

42

43

44

45

37-00
36-88

38-00
37-89
37-58

40-00
39-93
39-70
39-35
38-89

41-00
40-94
40-76
40-48
40-12

42-00
41-96
41-82
41-61
41-34

43-00
42-97
42-89
42-74
42-56

44-00
43-99
43-94
43-87
43-78

45-00
45-00
45-00
45-00
45-00

41-02
40-65
40-25
39-83
39-39

42-34
42-10
41-84
41-56
41-27

43-68

45-00
45-00
45-00
45-00
45-00

36

36-00
35-86
35-45

37-08

20

33-93

35-94
35-18

39-00
38-91
38-64
38-22

36-42

37-66

25
30

32-89

34-27

30-40
28-97
27-44

32-11

33-77

37-72
37-04

3919

35

36-99
36-24
35-42

39-68

33-24

35-64
34-75

38-34

31-71

38-66

30-88

32-73

34-54

36-33

38-09

29-57

31-62

33-62

35-57

37-49

28-17
26-69
25-12

30-44

32-64
31-62

34-78

36-87

29-21

33-96

36-23

38-94
38-46

40-97
40-66

42-99
42-84

27-92
26-57
25-15

30-57

33-12
32-25

35-58

37-98

29-49
28-35

34-91

37-49

42-68
42-52

31-36

34-22

36-99

40-34
40-02
39-69

42-36

45-00
45-00
45-00
45-00
45-00

30-44
29-50

33-52
32-81

36-49

39-37
39-03

42-19
42-03

45-00
45-00

10
15

36-52

34-79

40
45

25-78

50
55

24-00
22-09

60
65
70

19-99
17-66

23-44
21-65

75
80

15-00

19-71

23-65

27-18

11-78

17-58

22-07

25-96

TABLE

4.2.1.2D.

0-lines.

Table of y in terms of x and

6.

(x

35-97

and y

in

43-55
43-42
43-29
43-14

mm and 6 in degrees.

r=28-65 mm.)

e
1

10

11

2-00

3-01

4-03

5-05

6-09

7-15

8-22

9-31

10-43

11-58

3-38

5-00

6-39

7-71

9-00

10-27

X \^
1-00

12

13

14

15

16

17

18

19

20

21

22

23

x \^

12-76

13-98

15-24

16-54

17-91

19-33

12-83

14-17

15-52

16-92

18-38

20-82
19-90

22-39

11-55

21-49

24-04
23-15

25-80
24-93

27-67
26-80

29-68
28-80

24

25

26

27

28

29

30

31

32

33

34

35

31-83
30-95

34-15

36-68
35-77

39-44
38-52

42-48
41-53

45-85
44-89

49-64
48-64

53-89
52-84

58-75
57-64

64-36

70-93

78-72

33-26

63-18

69-66

77-36

173

4.2.

ABA'

FIXED-CRYSTAL METHODS
is also given on page 638 of Vol. II, Internationale
Tabellen zur Bestimmung von Krystallstrukturen, to
which reference is made for various other configurations
of crystal, beam and film [33].

a circle centre C, radius r,


Let A,A' and B be the points of intersection of this circle with the circles PXO and PNO
respectively (equatorial plane and plane of incidence).
in Fig. 4.2.1.2(1) is

normal to

PC!.

ZPCN=9O-0
Hence

ZNCB=0

and

No

If the cylinder axis is

taken as the projection diameter and PAO as the plane of the stereogram, then
E is the stereographic projection of (Fig. 4.2.1.2(2)).

The pattern is obtained on a plane or cylindrical


and may be compared with a calculated pattern.
For this purpose gnomonic, orthogonal (Kossel),
cylindrical or stereographic-projection methods may

in Fig. 4.2. 1 .2(3) is similar to

[2], page 164, but he uses


a instead of <Z>. As reproduced for sale, p is sometimes
used instead of 90- 6,
instead of O. A similar chart

be used. Reference should be made to original papers


[27].

<f>

^k/

8 ==40

0=40

=90

\ /\

\/

60

>-~^y
+--Zj

T
80

i4

15

no

100

v\ \a

i3(

J--3 >--L

70

/ A

'

IK /

80

Jkj

Y\

/l20

70

*'

is

film

that given by C. S. Barrett

50

method, which

tables are presented for this

not in wide use.

Note. The chart shown

Divergent-beam Method

4.2.2.

/BCA= ,/ YTX=

50

\
A

60

x/'

<^y^

XT>o^V^\av^

f-160

170.

-90

%=^X^--y

IDA

T~--4--^=3P

'^=-A----

\~

^^^^^^^^^zz\^
V^J^5<%^^7^
rrjr2io x^i/x//7^w\ l\^vv^v^vN?^i rW\\X/xNt 320 tC~~/
T^-V220 yy\//nfJ /
190

200

33(

^23(>V/

\ 240

//V

X/
250

V\\ N(
\ Y
/\^
310

n/

300

\J\

J^jL

290

\//ff
y
/

/ \/

280

260
270

/ \

/'

Fig. 4.2. 1 .2(3).

Chart for Laue photo on cylindrical film curves of 6 from 90^0^90,


:

174

<

\J

II.

from 0-*l 80->360(0)

4.3.

Moving

Methods

Single-crystal

The interpretation of rotation and oscillation diffraction data, including those of techniques involving

<f>

Rotation and Laue photographs:

The angular

cylin-

measured as the acute


angle between the plane containing o and the
rotation axis and the plane containing S and the
rotation axis.
goes from 0-90 on either side of
the negative direction of S The complement of
drical co-ordinate of

moving films, is best carried out in terms of the reciprocal lattice (P. P. Ewald [37], J. D. Bernal [35]) and
almost always with the use of Charts.

<f>

<f>

4.3.1.

Symbols

in

Use

charts for cylindrical films are labelled


'^-charts' but actually give values of <j>.

Since authors of different standard works have in


cases used different symbols for the same quanti-

Weissenberg photographs (Buerger): The angular


cylindrical co-ordinate of P relative to the rotation

some

Table 4.3.1 lists the symbols used, their meanings,


and the author using them in each case. Where a
symbol is in fairly common usage no reference is
ties,

given.

Some

is <.

The Greek alphabet

is

axis

and some

specified direction in the crystal,

normally along the positive direction of S projected on to the equatorial plane, at the beginning
of the oscillation.
goes from
to 360. (In Bernal's notation the angular coordinate of P is w,
Buerger uses to for the angular rotation of a
crystal corresponding to any given translation
of the film holder.) The angle 4> is sometimes
,

given on page 435.

<f>

TABLE

4.3.1

Symbols used to specify Quantities on Diffraction


Patterns and in Reciprocal Space
Bragg angle

6:

(0/2

according to usage of von Laue

referred to as r (see Section 5.2.5.3, page 267).


axis of cylindrical co-ordinates in this case is

The

[39]).

20:

Angle of deviation

(0

the normal to the levels being recorded, and the


origin line for t is the horizontal axis of a preces-

according to usage of von

Laue).

S
S
o

sion camera.

Vector length K/A in direction of incident beam.


Vector length K/A in direction of diffracted beam.

H (Buerger) The
:

Reciprocal-lattice-point vector, length K/d, where


is interplanar distance (spacing) in direct
space.

This quantity (which must equal S

-S

for the

fulfilment of the

Bragg relation) is called p by


Bernal [35], a by Buerger [3] and d* h ki by Henry,
Lipson and Wooster [9].

The constant of proportionality

(Vol.

I,

2.4) (k

which

X (Buerger): The

nal's notation this is

is,

the

on the plane
(sinx= if K=A.

projection

axis).

(In Ber-

also.)

p (Buerger): Angle between o and the rotation axis


(tan p=tj/0. (In Bernal's notation this is a.)
v.

Angle between generator of th layer line and the


equatorial plane. (=x for normal-beam methods.)

d* Interplanar distance (spacing)


:

in reciprocal lattice.

Symbols applying to the precession method

to the point 000 as origin and the rotation axis as


axis of cylindrical co-ordinates; that is, perpendicular distance of P from a plane normal to the

in par-

ticular are given in Section 4.5.


4.3.2. Relationships

rotation axis through the reciprocal-lattice origin.


: Radial co-ordinate of P; that is, radius of a cylinder

between cylindrical co-ordinates

<f>,

of reciprocal-lattice point P (relative to rotation


axis and trace of incident beam on zero layer plane as
origins), and the position of the corresponding diffraction spot, under various conditions.
i,

and passing

Lines of constant on any diffraction pattern or chart


are called layer lines. (Buerger, following some

German

its

Incident

Axial co-ordinate of reciprocal-lattice point P corresponding to any particular reflection hkl, relative

axis,

S and

normal to the rotation axis


beam normal to rotation

taken either as unity (which is


more convenient in considering the Laue technique,
with wavelength variable) or as A, in which case the
radius of the Ewald sphere (sphere of reflection) is
unity. The latter will be assumed hereafter in this
Section unless otherwise stated.

having the rotation axis as


through P.

inclination angle of S; that

angle between

in Bernal's notation) is

angle of inclination of S to the plane

normal to the rotation axis. (Bernal's #)


y(Buerger): The azimuth angle of S; that is, the angle
between the projections of S and S on the plane
normal to the rotation axis. (Bernal's <.)
is

General Case
beam makes angle p. with equatorial plane
(normal to rotation axis). Assume K=A.
Let v= angle between generator of nth layer line and
4.3.2.1.

Incident

authors, calls these layer lines of the

1st kind.)

Lines of constant are called row lines. (Buerger


refers
to these as layer lines of the 2nd kind.
This practice is not recommended, as it is
liable to lead to
confusion.)

(NCR or PCM in Fig. 4.3.2.1 (a) and


y= angle between projections of incident beam

equatorial plane
(c)),

and

and diffracted beam on


Then sin v = sin /*+
175

equatorial plane (A'CM).


(Fig. 4.3.2.1 (a)) ... .(1)

4.3.

MOVING SINGLE-CRYSTAL METHODS

Equatorial plane

Projection of
incident

(a) Elevation of sphere of reflection.


origin of redprocal lattice. Incident beam in the plane.

(b)

beam

Plan of sphere of reflection.

tion axis

on the equatorial

R projection

of rota-

plane.

Projection of
incident

beam

V&&

(c)

reflecting position, , f,

diffracted

beam,

v,

Stereogram to show direction of diffracted beam,


Y: with DD', normal to incident beam and in equatorial plane, as projection diameter.

BB' direction of rotation

Perspective diagram.

axis through crystals.

id)

reciprocal lattice point in

v,

Angular co-ordinates of

<f>.

Y.

Fig. 4.3.2.1. Geometrical principles of reflection in the reciprocal lattice for the general case of a crystal rotating

about an axis not necessarily normal to the incident beam. Table

cos Y=

COS 2 v + COS 2

fx

2 cos v cos

meaning of symbols.

Diffraction observed on Sphere with crystal

4.3.2.2.

at centre (ionization-spectrometer or Geiger-counter

/x.

techniques with universal movement).

(Fig. 4.3.2.1 (b))

v, Y as given by (1) and (2) above are sufficient to


locate any diffraction position either as in the perspective diagram Fig. 4.3.2.1 (c) or on a stereogram as in

2 sin jx 2 2
2 cos fJL\/(cos 2 [m 2 sin p 2)
2 cos 2

4.3.1 gives

\i

(2)

Fig. 4.3.2.1 (d).

cos 2 fx+t; 2 cos 2 v


cos<f>=

n>=0:

2cos/x
(Fig. 4.3.2.1 (b))

sin

v=

+ 2 +2sin/x

v=x in Buerger's notation,

normal beam)

(3)

2$ cos

(in this case

(5)

/x

+P=d* 2 =4 sin 2 6

cos 1"=

(4)

(0= Bragg angle)


176

2- 2 - 2
2V(i- 2)

(6)

4.3.

MOVING SINGLE-CRYSTAL METHODS

If>=+v:

L be the point where the trace of the incident beam


CL=D and IL=D tan ^.

If

=0

hits the film,

(anti-equi-inclination)

x=D tan Y
cosY=l
2 cos
If

2 cos 2

(7)

-2gsin/n-S 2 -g 2
2
2
\i -2 sin \i - )

/x

=D tan cos -1 2 cos /x\/(cos

/*=

....(12)

= 2

sin /x=2 sin v

cosr=i

(equi-inclination)

(8)

..(9)

2 cos 2

y+D tan /x=D sec Y tan v


2Dcos/x(sin/x+0
y= ^
D tan ft+
2cosV-2sin - -f

.,..(13)

fl

lfv=0:

If/Lt=0:

= -sin
cos

(flat

/x

cone)

1+cosV-P
Y=
2 cos,*

....(10)

2- 2

2V(1-C 2)

torial

incident

beam so

Alternatively

that /a= sin

it

-1

and diffracted beams always

in

2D
2- 2 -! 2

y=

is

( ).

may be desirable to have the incident


one plane (say horizon-

....(14)

2V(i-H

....(11)

brought to the equaposition by adjustment of the direction of the

In this case each layer line

2- 2 -g 2

x=D tan cos _,

....(15)

Film parallel to rotation axis but making angle a


in Fig. 4.3.2.3(2)) with trace of incident beam on
equatorial plane, x, y measured, as before, from I,
(b)

(CLL'

or vertical), the direction of the incident beam


being fixed. In this case the crystal must be adjusted
(e.g. by the use of an "Eulerian cradle" as described by
Furnas and Harker [38]) to bring the d* direction into
the fixed plane for each reflection, the crystal and Geiger
counter then being set at the appropriate 6, 2d angles

perpendicular and parallel to rotation axis.

tal

D sin Y

sin a sin

....(16)

(a+ Y)

(17)

sin a

respectively.

4.3.2.3.

Diffraction observed on Plane Film, distant

D from crystal.
Film parallel to rotation axis and normal to trace
of incident beam on equatorial plane (Fig. 4.3.2.3(1)).
Let x, y, the co-ordinates of the diffraction spot, be
measured from I, the point where the incident beam
hits the film, y being parallel and x perpendicular to
(a)

the rotation axis direction.

Fig. 4.3.2.3(2).

Case where film makes an angle a in

the equatorial plane with the trace of the incident beam.

These equations are cumbersome and would in


seldom be necessary.
If

fx=0 they reduce to

Dsin Y

x=
sin

y=

a sin (a+V)

as before,

D
sin(a+YV(l- 2 )

where Y=cos~

.,

.(18)

2- 2 - 2

2V0-

(as in (6))

If <x=90 they reduce to (12)

Fig. 4.3.2.3(1). Geometrical principles of photography

4.3.2.4.

normal to trace of incident beam on

parallel

on

to plane film

equatorial plane. (Angle

CLL'

is

177

and

(13).

Cylindrical Stationary Film, radius r, axis


to rotation axis, and incident beam inclined

to equatorial plane at angle

a right angle.)

fact

/a.

; :

4.3.

MOVING SINGLE-CRYSTAL METHODS


Crystal on circumference of cylinder. Only the case
beam normal to rotation axis) is of
interest here, and only the zero layer line. The advan-

(a) Crystal on axis of cylinder, co-ordinates measured


from point where incident beam strikes film, x round
the film, y parallel to the axis (Fig. 4.3.2.4(1)).
Measuring angles in degrees

(b)

(j.=0 (incident

tage of this

x=

radiation

...09)

360

where

method

is

that since the angle in a segment

constant, if the position of the source of incident

is

is

fixed (at

A in Fig. 4.3.2.4(2)) the position of

the diffraction will occur at

Y is

y= r tan

given by

+r tan

/u.

(2).

VTcos 2 /* 2

sin

(Seemann-Bohlin method).

diffraction line

sin/n+

B where AB=2R sin 20

(R radius of cylinder), whatever position the crystal


takes up on the circumference. A divergent beam and
powdered crystal will therefore give a sharply focused

tan/x

(20)

/a 2)

Crystal

Fig. 4.3.2.4(2).

on circumference of cylinder

(Seemann-Bohlin method).

4.3.2.5.

Alternative Expressions for

and

useful also to be able to express and in terms


of the position of the diffraction spot: \i, v, Yor \i, x, y.
It is

(a)

General case:

=sin v sin
Fig. 4.3.2.4(1). Geometrical principles of photography
on to a cylindrical film, axis and rotation axis of
crystal coinciding. Incident

beam making

angle

\i

= V(cos v+

x= y as

where, from

(6),

cos

2- 2 -g 2

(b)

For

a.

Y cos v)

.... (26)

y+D tan
V{D 2 +x 2 +(y+Dtan^) 2}
/u.

sin

v=sin/x+

(21)

(27)

(28)

Hence

y+D tan /*
V{D 2 +x 2 +(y+D tan ^) 2 }

(Note that Table 4.3.2 is derived from these expressions


for x and y.)

If^v:

= ^(cos 2 v +

y=0
y=2rtanv=

cos

plane film, with a =90 (usual case):

2VX1-C 2)'

V(l- 2)

v-2

These expressions cover the case of diffraction


measured on a sphere.

before

Y=

(24)

fji)

....(25)

cos 2

IfjLt= v\

Y cos v cos

=sinv

= ^/(l +
/i=0

cos 2 [m2 cos

K>=0:

with

equatorial plane.

If

(23)

/x,

2r

V(4-C 2)

where cos

.(22)

The case /u.==90 will not normally give any diffracted


beams for any one given A.

and

178

cos 2

Y=
v=

cos 2 fji2 cos

sin

Vcos

D
V(D 2 +x 2)

D
D +x
2

+x 2

+(y+Dtanfi) 2

ft

V COS

fi)

..(29)

4.3.

MOVING SINGLE-CRYSTAL METHODS

Hence

lf>=0:

$= //cos 2 /*

i-

+x 2 -2D

cos /xV(D 2 +x 2 +(y+D tan

D +x +(y+D tan
2

2
/*) }

2r

<-jh +y

/*)

...(30)

"())

values of x, y,

(36)

have been

For a

may

...(31)

be found in the original paper, and is not reprohere. The charts are commercially available.
Table 4.3.2 gives data for constructing a Bernal chart
for a cylindrical film, normal beam setting, radius
28-65
(Fig. 4.3.2.4(3)) (see 4.3.2, equations (21)).

duced

...(32)

mm

cylindrical film, crystal on axis:

y+r

tan

4.3.3.

/t

sm/i

V{r 2 +(y+rtan/*) 2}

-VI

V(r 2 +y 2)

plotted by Bernal [35] on a series of charts. The table


for plotting the Bernal chart for a plane film or plate

V(D 2 +x 2 +y 2)
D 2 +x 2 -2DV(D 2 +x 2 +y 2)^
1+>-;(
D 2 +x 2 + y

C-

The corresponding

lf>=0

(c)

(35)

V(r 2 +y 2)

COS 2

fJL+

...(33)

Identity Distances

on Stationary Films

For plane or cylindrical films, the repeat or identity


period (translation i) along the rotation-axis direction
[uvw]

r 2 +(y+rtan/x) 2

t(uvw)=y
2rcos

[i

V{r 2 + (y + r tan

2
/*) }

cos

....(1)

/360x\l
...(34)

{Continued on page 184)

\2ttv J)

Fig. 4.3.2.4(3). Bernal chart for reading $

and I co-ordinates for

cylindrical camera.

179

reflection

on a rotation or

oscillation

photograph,

TABLE

4.3.2

Co-ordinates for Construction of Bernal Chartf

Camera
in terms of

x
y

and of ,

=
=
=

radius 2-865 cm.

distance of point on layer line from central axis of chart in cm.


co-ordinate parallel to rotation axis (layer height) in cm.
cylindrical co-ordinates of reciprocal lattice.

it

u
CO
4>

=0

0-05

0-10

0-15

0-20

0-25

0-30

0-35

0-40

0-45

y=0

0-143

0-288

0-435

0-585

0-740

0-901

1-070

1-250

1-444

005

0-143

0-143

0-143

0-287

0-574

0-574

0-575

0-260
0-419
0-572

0-229
0-403

0-20

0-276
0-427
0-576

0165

0-15

0-287
0-430

0-132
0-284

0-057

0-287
0-430

0-140
0-287
0-431
0-576

0-113

0-10

0-563

0-545

0-319
0-513

0-25

0-718

0-718

0-723

0-718

0-707

0-687

0-867

0-870

0-873

1-010

1-013

1-017

1-157

1-160

1-164

1-169

1-173

0-872
1-025
1-177

0-866

0-40

0-863
1-008
1-154

0-724
0-872
1-020

0-723

0-863
1-008
1-154

0-720
0-865

0-722

0-30

0-45

1-300

1-301

1-304

1-308

1-313

1-318

1-325

1-330

1-335

0-853
1-016
1-177
1-337

0-50

1-448

1-449

1-451

1-456

1-462

1-469

1-476

1-484

1-492

1-498

1-649

1-659

1-820

O
*3
a,

O
o
4>

0-35

0-431

0-431

0-577

1-023

0-373

1-023

1-179

Xi

13

0-55

1-596

1-597

1-600

1-605

1-612

1-620

1-629

1-639

<u

0-60

1-746

1-747

1-750

1-756

1-763

1-773

1-783

1-795

1-808

0-65

1-897

1-898

1-901

1-908

1-916

1-926

1-938

1-953

1-967

1-983

0-70

2-049

2-050

2-054

2-061

2-070

2-081

2-095

2-111

2-128

2-147

0-75

2-202

2-215
2-372

2-225
2-383

2-238
2-396

2-253
2-413

2-271

2-291

2-358

2-204
2-359

2-208

0-80

2-433

2-455

2-313
2-480

0-85

2-517
2-676

2-522
2-682

2-542
2-703

2-557
2-720

2-575
2-740

2-763

2-622
2-791

0-95

2-836

2-838

2-844

2-530
2-691
2-854

2-597

0-90

2-515
2-674

2-867

2-885

2-906

2-932

2-962

1-00

3-002

3-008

3-019

3-033

3-052

3-136

3-169

3-176

3-202

3-223

3-278

3-339

3-346

3-358

3-375

3-397

3-076
3-248
3-424

3-104

3-187

1-10

3-000
3-167
3-337

3-314
3-495

1-15

3-510

3-512

3-533

3-551

3-574

3-603

3-639

1-20

3-687

3-690

3-520
3-698

3-711

3-731

3-756

3-787

3-825

3-680
3-870

1-25

3-868

3-871

3-880
4-066

3-894

3-915

3-942

3-975

4-016

4-065

O
s
o

t-l

CO

J
"<fr

2-364

2-650
2-822
2-996

"3

1-05

*3

o
CO
3

4-259

4-082
4-275

4-446
4-651

4-457
4-662

4-475
4-681

4-863
5-085
5-318

4-875
5-098
5-333

4-896

1-35

4-054
4-245

4-057
4-249

1-40

4-443

1-45

4-647

2
O Xi

1-50

4-859

CO

1-55

5-081

CO
P3

O
o

1-30

xOh

X)

23
Vh

3-923

4-104
4-299
4-500
4-709

4-133

4-169

4-330
4-534
4-744

4-369

4-213
4-416

4-265
4-473

4-575

4-626

4-688

4-122
4-327
4-540
4-761

4-790

4-845

4-912

4-992

4-925
5-153

5-013

5-074
5-314

5-146

5-235

5-248

5-394

5-490

5-496

5-568

5-656

5-760

5-840

5-939

5-764
6-060

6-046

6136

6-247

6-386

-m

X! a,
-4->

3-456

3-174
3-355
3-540
3-729

X! Cm

1-65

5-559

5-564

5-580

5-607

5-645

1-70

5-821

5-827

5-845

5-874

5-917

4-964
5-195
5-438
5-696
5-973

1-75

6-105

6-111

6-131

6-164

6-212

6-276

6-358

6-462

6-591

6-755

6-484

6-539

6-613

6-833

7-004
7-487
8-220

6-990
7-485
8-246

7-193

6-848

6-710
7-122
7-651

1-60

5-313

5-121

5-357

5-391

-4->
-t->

c/T

co

CO

X
a. o
3 X

1-80

6-416

1-85

1-90

6-767
7-181

6-424
6-776
7-192

6-446
6-802
7-225

7-282

6-914
7-368

1-95

7-716

7-732

7-781

7-968

8-005

2-00

9-000

Checked by

I.

t-

Oh

3
+2

X
4mi

Cm

Woodward.

180

8-636

7-278
7-881

7-774

TABLE

4.3.2 (continued)

Co-ordinates for Construction of Bernal Chartf

Camera
x
in terms of y

and of g,

=
=
=

radius 2-865 cm.

on layer line from central axis of chart in cm.


co-ordinate parallel to rotation axis (layer height) in cm.
cylindrical co-ordinates of reciprocal lattice.
distance of point

JO

o
1

<-

=0-50
y =1-654

0-55

0-60

0-65

0-70

0-75

0-80

0-85

0-90

0-95

1-887

2-149

2-451

2-808

3-249

3-820

4-623

5-915

8-717

o
0-05

0-10

IS
Oh

0-15

0-208

0-20

0-458

0-25

0-651

0-591

0-481

0-229

0-30

0-829

0-718

0-35

1-001

0-686

0-313

T3

0-40
0-45

M68

1-150

0-924
1-117

0-592
0-840

0-308

0-788
0-973

1-057

1-335

1-324

1-302

1-261

0-953
1-187

0-753
1-050

0-765

0-50

1-500

1-497

1-484

1-457

1-405

1-307

1-117

0-639

0-55

1-666

1-668

1-664

1-649

1-614

1-545

1-410

1-113

0-60

1-831

1-840

1-843

1-838

1-819

1-773

1-678

1-472

0-891

0-65

1-998

2-012

2-023

2-027

2-021

1-931

1-788

1-416

0-70

2-166

2-185

2-202

2-216

2-221

i-995
2-213

2-177

2-081

1-829

0-75

2-336

2-360
2-537
2-714
2-895
3-079

2-384
2-566
2-750
2-938
3-128

2-405

2-422

2-363
2-638"

1-553

2-624

2-544

2-145

2-911

2-879

2-655

2-984
3-182

3-033

2-417
2-657
2-896
3-136
3-379

2-198

2-596
2-789

3-183

3-208

3-457

3-537

3-129
3-590

3-266

3-321

3-736
4-022
4-316
4-622
4-944

4-051

3-519

3-627
3-880
4-141
4-410
4-691

3-871

3-457

4-212
4-566
4-937
5-334

4-523

5-285

6-906
8-079

6-058

5-765
6-250
6-826

6-519

7-602

o
o
Oh
T3

<L)

0-355

J3

O
B
o

0-670

CO

s
+*

0-80

2-507

0-85

2-681

0-90

2-857

0-95

3-035

1-00

3-217
3-402

1-05
t5
CO

M0
M5

O
-

3-241

2-864
3-084
3-307

3-384

3-454

3-534

3-589

3-671

3-767

3-894
4-123

4-005

4-360

4-505

4-472
4-713
4-964

4-605
4-862
5-132

4-771

5-229

5-418

5-663

4-986
5-298
5-634
6-000

5-510

5-726

6-009

6-411

7-077

5-813
6-144

6-060
6-434

6-395
6-842

6-894

7-869

6-514
6-944

6-866

7-403

9-000

7-405
8-253

8-313

3-592

3-652

3-721

3-800

3-786

3-851

3-928

1-20

3-985

4-057

4-141

4-017
4-240

1-25

4-189
4-401

4-361

1-45

4-620
4-848
5-087

4-268
4-487
4-715
4-952
5-202

o
3 O
O -E3

1-50

5-339

5-466

5-621

00

1-55

5-607

5-748

5-923

1-60

5-894
6-208

6-055

6-255

1-65

6-393

1-70

6-558

6-778

6-629
7-069

1-75

6-964

7-241

1-80

7-467

7-872

1-85

8-247

2
on
e
o
O

1-30
.

-5
Oh

1-35

1-40

TO

4>

J3
*-H

o O
H-J

X!

4-590
4-827
5-077
5-340

2-430
2-646

2-827

7-486

4-251

5-050
5-346

oo
00

j=

Oh.O

45
JO

afting

8-386

7-638
9-000

1-90
1-95

u
2-00

Fordi

C4

O
t

Checked by

I.

Woodward.

181

7-516

5-652

5-019

5-556
6-163

TABLE
Data

for

Bunn Chart

for Indexing of Rotation

4.3.4

Zero Line of Rectangular Lattice

(Scale of chart should allow 1-0 table unit

b/a (axial ratio of net)


log 10(l0b/a)

25

cm

(see

1-0

0-9

0-8

0-7

0-6

1-0

0-9542

0-9031

0-8451

0-7782

(tetragonal)

h,

10

20
30
40
50

hk curves

(Fig. 4.3.7)

1-9031

0-5773
0-7614
(hexagonal)

2 log10

0-6990
1-3010
1-6532

page 184)

or more)

constant

log10 10 (h*-k 2 )

from

Ma?

distance of points

on

(b/a)*+l

reference abscissa along b/ a ordinates

0-6507
1-2529
1-6050
1-8549

0-5913

0-5171

1-1934

1-1190

0-4228
1-0249

1-5456

1-4713

1-3770

1-7954
1-9893

1-7211

1-6269

1-9149

1-8207

60
70
80
90

1-0000
1-6021

1-9791

1-9542

1-0000
1-4771

10,0
11,0
12,0

01
11

21
31

41

0-6990
1-0000
1-3979
1-6990
1-9294

0-7423
1-0000
1-3697

0-7852
1-0000
1-3365

0-8268
1-0000
1-2981

0-8665
1-0000
1-2538

1-6609

1-6151

1-5600

1-4938

1-8872

1-8353

1-7733

1-6964

1-9490

1-8665

1-8451

1-4771

51

61
71
81

91
10,1
11,1

02

1-3010

1-3444

1-3872

1-4288

1-4685

12

1-3979

1-4245

1-4516

1-4790

1-5059

22
32
42

1-6021

1-6021

1-6021

1-6021

1-6021

1-8129

1-7950

1-7746

1-7516

1-7262

2-0000

1-9717

1-9387

1-9002

1-8559

03

1-6532

1-6965

1-8207

1-6990
1-8129

1-7340

1-7394
1-7692

1-7810

13

1-8041

1-8301

1-8481

1-8666

1-9542

1-9542

1-9542

1-9542

1-8377
1-8852
1-9542

1-9031

1-9464

1-9893

04

1-8451

1-9804

52
62
72
82

23
33
43

1-6021

182

1-8451

1-9542

TABLE
Data

for

Bunn Chart

4.3.4 {continued)

for Indexing of Rotation

Zero Line of Rectangular Lattice

(Scale of chart should allow 1-0 table

b/a (axial ratio of net)

log 10 (lOb/a)

unit=25

cm

01

0-4

0-3

0-2

0-6990

0-6021

0-4771

0-3010

2 log10

constant

log10 l0

Uhi - k ^^^r +k2


l

hk curves
10

20
30
40
50

0-3010
0-9031

(Fig. 4.3.7)

0-1396
0-7417
1-0939

distance of points

on

0-1998
0-3936

00
OO
OO
OO
OO

1-5850

0-5519
0-6858
0-8018
0-9041
0-9956

oo
OO
OO
OO
OO

1-6678

1-0784

1-7434

1-1540

oo
oo

0-9957

1-0000

1-0000

1-0000

1-0127

1-0000

-0-0830

-0-4150
0-1870
0-5392
0-7892
0-9830

1-6990

1-5376

1-8573

1-6960

1-4731

1-1413

1-9912

1-8298

1-6070

1-2752

1-9458

1-7228

1-8252

1-3912
1-4935

10,0

1-9168

11,0

1-9996

60
70
80
90

OO

from reference abscissa along b/a ordinates

0-5188
0-8710
1-1209
1-3147

1-2553
1-5052

page 184)

or more)

0-5

h,k

(see

1-3438

12,0

-1-0044
-0-4023
-0-0501

0-9356
1-0000
1-1505

0-9626
1-0000
1-0961

0-9830
1-0000
1-0474

1-3228

1-2176

1-1165

1-0331

1-0000

41

1-4150
1-6021

1-4870

1-3499

1-1978

1-0599

1-0000

51

1-7634

1-6345

1-4744

1-2840

1-0925

1-0000

61

1-9031

1-7655

1-5899

1-3703

1-1292

1-0000

1-8820

1-6957

1-4542

1-1688

1-0000

1-9863

1-7925

1-5344

1-2105

1-0000

1-8811

1-6103

1-2533

1-0000

1-9625

1-6819

1-2967

1-0000

1-7494

1-3401

1-0000

01

0-9031

11

10000

21

1-2041

31

71
81
91
10,1
11,1

1-5052
1-5315

1-5376

1-5647

1-5850

1-5977

1-6021

1-5547

1-5743

1-5893

1-5988

1-6021

22
32
42

1-6021

1-6021

1-6021

1-6021

1-6021

1-6021

1-6990

1-6711

1-6447

1-6224

1-6074

1-6021

1-8062

1-7524

1-6982

1-6495

1-6148

1-6021

52
62
72
82

1-9138

1-8386

1-7584
1-8223

1-6819

1-6241

1-6021

1-7185

1-6352

1-6021

1-8873

1-7582

1-6479

1-6021

1-9520

1-7999

1-6622

1-6021

03

1-8573

1-8898

1-9168

1-9372

1-9499

1-9542

13

1-8692

1-9211

1-9391

1-9504

1-9542

23
33
43

1-9031

1-8974
1-9196

1-9339

1-9449

1-9518

1-9542

1-9542
1-9985

1-9542

1-9542

1-9542

1-9542

1-9804

1-9670

1-9576

1-9542

02
12

1-9250

1-9542

04

183

MOVING SINGLE-CRYSTAL METHODS

4.3.

For the usual case (/x=0 and a =90):


t(uvw)=

(2)

Separate
is the order of the layer line.
rotation photographs about crystal axes, face diagonals
and a body diagonal will give the unit-cell dimensions

where n

and

lattice

Anomalous

type directly.

results

may indi-

a twin.
To give a quick measure of t(uvw), a set of curves
may be constructed relating / and y for n=\, 2,
and for given values of r and A. The measurements
will not be very accurate, however, because high-order
layer lines correspond to very oblique angles of intercate that the crystal

is

ception on the film.

4.3.4.

Indexing of Zero-layer Line

If the primitive translations in the reciprocal lattice

normal to the rotation axis are known from rotation


photographs, and goniometric information is available,
from optical or Laue measurements, concerning reciprocal-lattice angles, the spots on the zero-layer line

may usually be indexed directly.


Unknown primitive translations

in

90IOO-

an orthogonal
by methods

zero-layer net can sometimes be determined

similar to those used for the powder technique (Section 4.6.2). Table 4.3.4 gives data for the construction
of a Bunn chartf for indexing the orthogonal hkO net

on a rotation or

Fig. 4.3.4. Bunn chart for indexing an orthogonal net


from the zero row of a rotation photograph.

photograph taken with

oscillation

[001] as rotation axis.

The

The value of C, which is unknown, is independent of


h,k and is taken care of by being able to move the

chart consists of discrete curves, each characa particular hk combination of indices, the

terizing

paper ruler, which is kept parallel to the ordinate axis,


not only (1) along the b/a axis, but also (2) normal to
the b/a axis (thus changing 2 log into 2 log +Q>
until a match is found for a particular value of b/a,
after which the h,k values can be read off the chart
(Fig. 4.3.4 and [5], page 142).
This chart assumes a>b, but can of course also be
used for a<b by interchanging h and k.
The chart can only be applied with accuracy if
drawn on a large scale and if sharp and accurately
measurable reflections are available.
Using a Bernal chart of suitable scale, reflections on
higher-layer lines can usually be indexed by inspection.
The oscillation method does not require separate

ordinates being

log 10

\b/a) 2 +l

+W

and the abscissae b/a (Fig. 4.3.4) or preferably


log(106/a); the factor 10 merely being a constant
which avoids most negative quantities in the table.
This chart

is

used in conjunction with a paper

on which are recorded the observed 2 log

ruler,

values

for all zero-layer line reflections ( =2 sin 0, where


0=(18O/2ir)(x/r), in degrees, for a cylindrical film;
_1
tan (x/D) for a plane film).
This ruler is drawn to the same scale as the chart
ordinates, which are based on the equation

0=|

"1
*2
2
2
2
f 2=/,2 fl +A: Z>* =A

Hence

2 log

A2

log

10 [a

+
or

11

(b/a)

2+

lb

21og +C=logl0

(h

and

is

described in references

If the reciprocal-lattice nets are

[9]

and

[35].

not orthogonal, a

moving-film method will give axial angles as well as

"!

lengths.

t The construction and use of this chart are described by


C. W. Bunn on pages 132-35, 142-43 and Appendix 3 of his
Chemical Crystallography [5]. The following misprints should,
however, be noted in earlier editions of the book:
should be XN/MN.
Page 380, last line:
2
Page 381, lines 24 and 27: 1/a 2 in numerator should be 1/c ;
2
2
.);
line 33: MX=4/3a H-(.
.) should be MX/MN=l/c +(.
2
s
last line: 4/3a in numerator should be 1/c

log 10 (A 2 -* 2)

tables

Q -k 2) (b/a) 2 +l +k''
(h 2

-k

a) 2 +

+k
l

MX

(bh

184

Weissenberg Method

4.4.

Experimental Details

4.4.1.

The principles of this technique are very adequately


described by M. J. Buerger [3]. Three arrangements
are in common use.
Normal-beam. X-ray beam perpendicular to crystal rotation axis. Screens adjusted to record only one
layer line (constant ) for any one exposure. Crystal
usually oscillated through about 200.
Using Buerger's notation (Table 4.3. 1), ^=/x N =0.
(a)

(b) Equi-inclination.

/*=/ae, such that

given

it

X-ray beam inclined at angle


lies on the cone generator for the

central

yw

is

1=2

<f>

sin

x w cos

/i

<=C 2y w

A nomogram

(1)

....(2)

for the determination of is shown


and Table 4.4.2A gives data for its

in Figure 4.4.2(1),

construction.

jh

e = v.
-10

T
oi

10--20

X-ray beam inclined to plane normal to


the rotation axis at an angle F such that the level
desired emerges in an equatorial plane normal to the
/u,

30

20

Using Buerger's notation, v=0.


Table 4.4.1 A gives /uE and layer-line screen setting
s E for the equi-inclination method, in terms of , for
a Weissenberg camera diameter 2r=5-73 cm, having
screens of diameter 2r8 =5 cm.

=rB

tan

E =rs

/t*

V(4- 2)

4.4. IB gives setting

That

is,

=2

constants

0-5

0-8

-0-9

30--60

-10

70

sin

/x

-1-2
40

-1

/x

1-3

-1-4

90
-

60

1-6

1-1-7

120

M-8
M-9

70 1-140
-150

Fig. 4.4.2(1).

ordinates.

mm

pages 261-68) has described a conscales and measuring devices


directly for each spot, but
for
greater accuracy is obtained by the use of standard
millimetre scales and measuring instruments. If care
is taken to maintain the film truly cylindrical in the
can be expected for
film holder, a precision of 0-3
ordinary Weissenberg methods. Precision can be
greatly increased either by the use of a calibrating
pattern (e.g. Ag powder pattern on edge of film, [36]),
or by the provision of special Straumanis film arrangements (Buerger [3], Chapter 21).
Weissenberg patterns of known lattices are indexed

Buerger

<f>

C 1 =360/2ttt.
C1 -27mm, x w =Y/2.

2r=5-73 cm,

to the

and

([3]; see

method involving
determining and

venient

Nomogram for transforming Weissenberg

film co-ordinates to cylindrical reciprocal-lattice co-

In order to construct the reciprocal lattice from a


it is necessary to determine the
cylindrical co-ordinates and <f> (Table 4.3.1) from the
x y
co-ordinates measured on the film in
( being known and constant for the given pattern).
First consider the instrumental constants C l9 C 2 of
the camera. C x depends on the camera diameter and
is the ratio of the reflection angle Y (=26) for the zero
colayer line of a normal-beam pattern, to the x
ordinate measured round the film from the incident-

a*

-2-0

160
180

Weissenberg pattern

C 2 is the ratio of the crystal rotation


corresponding traverse of the camera y

1-5

-no

w w

1-

100

50

-130

C 1 =Y/\W

0-7

Interpretation of Weissenberg Patterns

generally also

0-4

50

Appropriate factors must be applied for cameras of


other dimensions.

In general,

0-6

{y=r/V0- 2)}.

trace as origin.

+ 40

e
r.l.u.

1;

)
F (= sin
for the flat-cone method (s F =0), and s N {=r8 tan v
=rs /V0- 2)} f r tne normal-beam method (ju N =0),
for a range of values of , and corresponding
values of yrot, the height in cm of the layer line
on a rotation photograph; for the same size camera

Table

f0 . 2

rotation axis.

If

then inclined at
(direction of

values

photographs.

beam

is

direction

measured from a central row as origin line.


have the following
/* E and

In terms of x w y w and

(c) Flat-cone.

4.4.2.

traverse).

This method doubles the range of the reciprocal


lattice that can be recorded, using successive n-layer-

sK

the

to

level.

Using Buerger's notation,

line

row of the pattern

tan -1 2=63 26'

is

2/mm.
185

4.4.

WEISSENBERG METHOD

of symmetry or listing
Sketches of the indexed Weissenberg
patterns on transparent overlays are very useful in this
connection.
template showing a series of equally
spaced row lines in the reciprocal-lattice plane transformed to Weissenberg co-ordinates (for the abovementioned camera dimensions) is reproduced full size
in Fig. 4.4.2(2). Buerger has given a table for the con-

on Cartesian

directly for the determination

struction of this chart

intensities.

on the curves
from the zero line along axes parallel to
the central row line (at an angle of 63 26' for the
previously described camera arrangement). Table
the

work

is

co-ordinates, but

greatly simplified if points

are laid off

4.4.2B gives these distances for row lines at equal intervals of 0-10 r.l.u., for axes erected at equal intervals of
<

(5

or 2-5

mm)

along the zero row

line.

With the bottom line of the chart


placed on the trace of the direct beam, and the sloping sides along a chosen central lattice row, the curves show
the apparent shape of a set of lattice rows parallel to the central row.

Fig. 4.4.2(2). Equi-inclination Weissenberg transform of parallel lattice rows.

186

4.4.

WEISSENBERG METHOD

TABLE

4.4.1A

Equi-inclination Weissenberg

Method

Camera diameter =
Screen diameter

/x

B
sE

000

^E

(cm)

000'

=
=
=

layer height in reciprocal-lattice units

0-35

Se
(cm)

/*E

10 05'

17

0013

0-36

10 22

0-02

34
52
09

0-025
0-038

0-37

10 40

0-38

10 57

0-050

0-39

11

0-063
0-075

0-40

11 32'

43

0-41

11

0-088
0-100
0-113

0-42

0-09

2 00
2 18
2 35

0-10

2 52'

0-11

0-14

09
3 26
3 44
4 01

0-15

4 18'

0-04

0-05

126'

006

0-07
0-08

0-12

013

cm
cm

5-73

5-00

camera-inclination angle
layer-line screen setting (cm)

0-01

0-03

Setting Constants

15

/*E

Se
(cm)

0-444
0-458
0-471
0-484
0-497

0-70

20 29'

0-71

0-74

20 48
21 06
21 25
21 43

0-934
0-949
0-965
0-980
0-996

0-510
0-524
0-537
0-550
0-564

0-75

22 02'

1-011

0-76

1-027

0-78

22 20
22 39
22 57

0-79

23

1-075

0-72
0-73

0-44

50
12 07
12 25
12 43

0-125
0-138
0-150

0-45

13 00'

0-577

0-80

23 35'

1091

0-46

13

18

0-591

0-81

23 54

1-107

0-47

13
13

0-49

14

11

0-604
0-618
0-632

0-84

24 12
24 31
24 50

1-123

0-48

36
53

0-82

0-163
0-175

0-50

14 29'

0-645

0-85

25 09'

1-174

0-659
0-673

0-86

1-191

0-687
0-701

0-88

0-89

25
25
26
26

0-90

26 45'

0-91

0-94

27
27
27
28

0-43

0-77

0-83

16

1-043

1-059

1-140
1-157

0-17

4 35
4 53

0-18

10

0-188
0-201
0-213
0-226

0-19

5 27

0-238

0-54

15 40

0-20

5 44'

0-251

0-55

15 58'

0-21

6 02

0-56

16

0-22

0-57

16 34

0-23

6 19
6 36

0-58

16

0-24

6 54

0-264
0-277
0-289
0-302

0-59

17 09

0-715
0-729
0-743
0-758
0-772

0-315
0-328
0-341
0-353
0-366

0-60

17 27'

0-786

0-95

28 22'

1-350

0-61

17 46

0-801

0-96

41

1-368

0-62

18 04

0-97

01

1-387

0-63

18

0-815
0-830
0-844

20
40

1-405

0-99

28
29
29
29

0-859
0-874
0-889
0-904
0-919

1-00

30 00'

1-443

1-01

30 20
30 40

1-482

0-16

0-25

7 11'

0-26

7 28

0-27
0-28

7 46
8 03

0-29

0-30

8 38'

20

0-31

0-32
0-33

9 12
9 30
9 47

0-34

55

0-379
0-392
0-405
0-418
0-431

0-51

14 46

0-52

15 04

0-53

15 22

16
51

0-64

22
18 40

0-65

18 58'

0-66

19

0-67

34
19 52
20 11

0-68

0-69

16

19

187

0-87

0-92
0-93

0-98

1-02
1-03

31

1-04

31

28
47

06
25

1-208

1-225

1-242

1-260

04

1-277

23
43

1-295

02

1-331

00
20

1-313

1-424

1-463

1-502
1-522

4.4.

WEISSENBERG METHOD

TABLE

Me

(cm)

1-05

31 40'

1-06

1-09

32
32
32
33

1-10

33 22'

1-11

33
34
34
34

1-07
1-08

1-12

113
1-14

36 52'

1-875

1-35

42 27'

2-287

1-900

1-36

51

2-319

1-925

1-37
1-38

14
38

2-351

1-950
1-976

1-39

42
43
43
44

02

2-417

00

1-21

21

1-583

1-22

41
01

1-604

1-23

1-625

1-24

37 14
37 35
37 57
38 19

1-646

1-25

38 41'

2-002

43
03

1-668

1-26

2-028

1-690

1-27

24
45

1-712

1-28

1-734

1-29

39 03
39 25
39 48
40 10

2-138
2-167
2-196

1-757

1-30

40 33'

27
48
09

1-780

1-31

40 55

1-803

1-32

1-827

1-33

41
41

31

1-851

1-34

42 04

?5 06'

Se
(cm)

1-20

35
35
36
36

119

(continued)

Se
(cm)

Me

1-562

1-16
1-18

1-542

115
1-17

4.4.1

18

41

188

2-055
2-083

2-110

2-226
2-256

Me

2-383

4.4.

WEISSENBERG METHOD

TABLE

4.4.1B

Normal-beam and Flat-cone Weissenberg Methods Setting Constants

Camera diameter =
Screen diameter

=
y rot =
fi F =
sN =

cm
cm

5-73

5-00

layer height in reciprocal-lattice units

on rotation film from same camera


camera-inclination angle for flat-cone method (s F =0)
layer-line screen setting (cm) for normal-beam method
layer height (cm)

Mf

sN

Yrot

(cm)

(cm)
0<35

034'

0-025

0-36

0-050
0-075
0-100

0-37

1-141

0-38

1-177

0-39

1-213

Yrot

(cm)
0-00

(/a

n =0)

/*F

(cm)

1-071

20 29'

1-105

21

0-934
0-965
0-996

06
21 43
22 20
22 57

0-02

0-029
0-057

003

0086

0-04

0-115

0-05

0-143

2 52'

0-125

0-40

1-250

23 35'

1091

0-06

26

0150

0-41

1-288

1-124

4 01
4 35

0-175
0-201
0-226

0-42

1-326
1-365

0-44

1-404

50
28
06

1-157

0-43

24
24
25
26

12

009

0-172
0-201
0-230
0-259

010

0-288

5 44'

0-251

0-45

1-444

26 45'

0-11

0-317

6 19
6 54
7 28
8 03

0-277

0-46

1-484

0-302

0-47

1-525

0-328

0-48

1-568

0-353

0-49

1-610

27
28
28
29

8 38'

0-379
0-405
0-431

0-50

1-654

30 00'

1-443

0-51

1-699

1-482

0-52

1-744

0-457

0-53

1-791

0-484

0-54

1-838

30 40
31 20
32 00
32 41

0-510
0-537
0-564
0-591
0-618

0-55

1-887

33 22'

1-646

0-56

1-937
1-988

0-58

0-59

2040
2094

03
45
27

1-690

0-57

34
34
35
36

09

1-827

0-01

0-07
0-08

0-12
0-13

0-14
0-15
0-16
0-17
0-18

0-19

0-346
0-376
0-405
0-435
0-464
0-494

0-524
0-554

1
1

9
9
10
10

09
43
18

10

12

47
22
57

1-027

1059

1-191

1-225

1-260

23
02

1-295

41

1-368

20

1-405

1-331

1-521

1-562

1-604

11 32'

0-24

0-585
0-615
0-646
0-677
0-708

0-25

0-740

14 29'

0-646

0-60

2-149

36 52'

1-875

0-26

0-771

15 04

0-673

0-61

2-206

1-925

0-27

0-803

15 40

0-701

0-62

2-264

0-28

16

16

0-729

0-63

2-324

0-29

0-836
0-868

16

51

0-758

0-64

2-386

37 35
38 19
39 03
39 48

0-30

0-901

17 27'

0-786

0-65

2-451

40 33'

2-138

0-31

18

04
18 40

41

0-67

2-517
2-586

19

16

0-68

2-657

2-195
2-256
2-318

0-34

1-036

19

52

0-815
0-844
0-874
0-904

0-66

0-33

0-934
0-968
1-002

0-69

2-731

0-20
0-21

0-22
0-23

0-32

12 07
12 43
13
13

18

53

189

18

42 04
42 51
43 38

1-735

1-780

1-976

2-029
2-083

2-383

4.4.

WEISSENBERG METHOD

TABLE
Data

Nomogram

for

4.4.2A

for Conversion of Equi-inclination Weissenberg Film Co-ordinates to

Reciprocal-lattice

Cylindrical Co-ordinates

For layout see Fig. 4.4.2(1). Tabulated figures give a convenient scale for drafting, but the chart may be
reduced photographically for use. x w y w Weissenberg film co-ordinates, x, y co-ordinates on nomogram.
,

A. Scale for film co-ordinate, x w

xw
(cm)

Scale

(cm)

Origin at 00; scale extends vertically

xw

downward

(cm)

(cm)

x
(cm)

Scale

to

x=0,

y= 45 cm.
y

Scale

(cm)

3-0

22-47

6-0

38-97

0-79

3-1

6-1

39-36

0-2

1-58

3-2

6-2

0-3

2-36

3-3

23-16
23-84
24-51

0-4

3-14

3-4

25-16

6-4

39-73
40-10
40-45

0-5

3-92

3-5

25-81

6-5

40-78

0-6

4-70

3-6

26-45

6-6

41-11

0-7

5-48

3-7

27-08

6-7

0-8

6-26

3-8

27-71

6-8

0-9

7-04

3-9

28-32

6-9

41-42
41-72
42-01

1-0

7-81

4-0

28-93

7-0

42-29

1-1

8-59

4-1

29-52

7-1

1-2

9-36

4-2

30-11

7-2

42-55
42-80

1-3

10-13

4-3

30-69

7-3

1-4

10-89

4-4

31-26

7-4

1-5

11-65

4-5

31-82

7-5

1-6

12-40

4-6

32-37

7-6
7-7

0-1

6-3

43-03
43-25

1-7

13-16

4-7

32-91

1-8

13-91

4-8

33-44

7-8

43-46
43-66
43-85
44-01

1-9

14-65

4-9

33-96

7-9

44-17

2-0

15-39

5-0

34-47

8-0

44-32

2-1

16-13

5-1

34-97

8-1

2-2

16-86

5-2

35-46

8-2

44-45
44-56

2-3

17-58

5-3

44-66

18-30

5-4

35-94
36-41

8-3

2-4

8-4

44-75

2-5

19-02

5-5

44-83

19-72

5-6

36-86
37-30

8-5

2-6

8-6

2-7

20-43

5-7

37-74

8-7

2-8

21-13

5-8

38-16

8-8

2-9

21-82

5-9

38-57

8-9

44-89
44-94
44-97
44-99

9-0

45-00

190

4.4.

WEISSENBERG METHOD

TABLE

Scale for inclination setting, /z E Origin at x=33 cm, j>=-30cm; scale extends diagonally upward and
towards 0-0, the origin of scale A.

B.
left

4.4.2A {continued)

ME

Scale

Me

Scale

Me

Scale

(deg.)

(cm)

(deg.)

(cm)

(deg.)

(cm)

15

5-62

30

16-35

0-03

16

6-28

31

17-04

0-11

17

6-97

17-72

0-26

18

7-66

0-45

19

8-38

32
33
34

5
6

0-70

20

9-10

1-00

21

9-83

1-36
1-75

2-20

22
23
24

10-57

10

2-68

40

3-21

25
26
27
28
29

12-77

11

13-51

41

14-23

42
43
44

23-73

45

25-29

12

3-77

13

4-36

14

4-98

11-30
12-04

14-94
15-64

35
36
37
38
39

18-38
19-03

19-66

20-30
20-91

21-51

22-08

22-64
23-20
24-27
24-78

C. Scale for radial reciprocal-lattice co-ordinate, . Origin at x=7-20 cm, >>=-6-55 cm (on line of scale B
extended); scale extends vertically downward to >>=-41-75 cm. Scale marked for intervals of of 001 from to
2-00, at equal intervals of y of 0-176 cm.

191

4.4.

WEISSENBERG METHOD

TABLE

4.4.2B

Data for Row-line Indexing Chart for Weissenberg Equi-inclination Photographs

For layout see Fig. 4.4.2(2). For drafting purposes the chart should be constructed to a scale magnified to 5 times
or more, then reduced photographically to the scale of the table.
Entries are distances in cm from base (x axis) along axes parallel to zero row-line (d*=0) (inclination angle
63 26'). Coupling ratio: 1 mm/2 deg. camera diameter 5-73 cm (r F =2-86 cm), d* is in reciprocal-lattice units.
Table entries are 0-01951 x2-86Y", where sin (Y/2)=d*/2 sin^.
;

10

15

20

25

30

35

40

45

50

0-25

0-50

0-75

1-00

1-25

1-50

1-75

2-00

2-25

2-50

1-872

1-246

0-940

0-759

0-642

0-454

0-418

2-541

1-901

1-531

1-290

0-559
1-122

0-499

3-931

1-001

0-908

0-839

3-960
5-657

2-324

1-952

1-695

1-508

1-370

1-263

0-4

2-908
4-002

3-159

2-636

2-282

2-027

1-837

1-692

0-5

8-385

5-251

4-054

3-354

2-889

2-559

2-316

2-130

6-854

5-056

4-122

3-526

3110

2-806

2-578

0-7

6-251

3-688

3-317

0-8

7-957

4-968
5-940

4-302
4-968

3-852
4-419

3-040
3-520
4-023

f-

X =

0(cm)

d*
(r.l.u.)

0-10-063
0-1

0-2
0-3

0-6

3-913

6-680

0-9

7-173

4-204
4-944
5-778

1-0

10063

6-782

5-709

5-031

4-556

8-219

6-576
7-711

5-709

5-131

1-1

6-489

5-765

1-3

7-471

6-490

1-4

9-154

7-383

1-2

8-749

1-5
1-6
1-7
1-8

1-9

2-0

192

4.4.

WEISSENBERG METHOD

TABLE
Column on

f-

X=

right gives values of

4.4.2B (continued)

for y=180, for the values of

d* given on the

55

60

65

70

75

80

85

90

2-75

3-00

3-25

3-50

3-75

4-00

4-25

4-50

d*

left.

x(Y"=180)

(r.l.u.)

01
0-2
0-3

0-4

0-391
0-784
1-180
1-580

0-370

0-353

0-341

0-741

0-708

1-115

1-066

1-493

1-426

0-683
1-027
1-375

0-5

1-987

0-6

2-403

0-7

2-829
3-268
3-725

1-876
2-266
2-665
3-076
3-500

4-206
4-718
5-266

3-942
4-407
4-903

1-4

5-872
6-564

1-5

7-412

6-707

1-6

8-675

7-544
8-826

0-8
0-9
1-0
1-1

1-2
1-3

1-7
1-8

1-9

1-336

0-325
0-652
0-979
1-310

0-332
0-664
0-998

0-322
0-644
0-968
1-295

0-321
0-642
0-965
1-290

0-143
0-287
0-431
0-577

1-790

1-726

1-677

1-645

1-625

1-619

2-161

2-083

2-023

1-983

1-960

1-952

2-540
2-928
3-328

2-446
2-819

2-376
2-735
3-104

2-328
2-680

2-300
2-646
3-002

2-291

0-724
0-873
1-024

2-636

1-179

2-990

1-337

3-743

3-597
4-008

3-485

3-411

1-500

3-881

3-796

3-731

1-668

4-635

4-440

4-122

1-843

5-437

5-124

4-554

4-533

5-654

4-897
5-388

4-197
4-619

6-029

4-293
4-728
5-192

3-369
3-747
4-140

3-354

4-177

5-065

4-991

4-968

2-027
2-221

6-244

5-926

5-694

5-546

5-461

5-433

2-429

6-929
7-793

6-531

6-251

6-073

5-973

5-940

2-656

7-250
8-207

6-891

6-671

7-385

6-548
7-224

6-508

7-681

7-173

8-895

8-354

8104

8-029

2-910
3-208
3-590

10-063

4-500

9-308

3-201

2-0

193

3-040

Buerger Precession Method

4.5.

The Buerger

camera

precession

(Buerger

[3])

registers layers of the reciprocal lattice in true shape.

prepared for a photograph! by means of


settings:
various
p., inclination of crystal translation
to X-ray beam; rs layer-screen annular radius; s,
screen-to-crystal distance setting; Fd*, upper-level film

The camera

is

the crystal-to-film axis setting, d* the


upper-level height). They are related by the expression

(F

setting

are related to the level height d* by


Table 4.5.3 may
equation (1) by replacing rs with r
to d* values
be used to convert r-, readings in
in reciprocal-lattice units, providing screen-to-crystal
distance s is fixed at 40-0 mm.
the circles, r x

mm

</*=cos

p.

-{s/^rf+s*)}

is

All of the settings and transformations based

cot cos

-1

(cos fid*)

(1)

For the common case where d*=0 (zero4evel photography), equation (1) reduces to

s=rs cot

on

may

be conveniently determined from a


nomogram given in Fig. 4.5.4, which is modified from
Adams and Evans [40]. Table 4.5.4 gives data for the
construction of this nomogram.
equation

s=rs

-(3)

(1)

(2)

p,

Table 4.5.1 gives screen settings s for zero-level photographs as given by equation (2), for two practical
choices of screen radius rs 15 and 20 mm. For upper
levels, Table 4.5.2 gives the trigonometric part of
equation (1), and these values must be multiplied by
,

the chosen screen radius to yield the screen setting, s.


Care must be exercised to select a screen radius (and
inclination angle) which will not cause the screen to
interfere with the film holder

TABLE

on the camera.

4.5.1

Layer-screen Settings for Zero-level Photographs with


the Buerger Precession Camera

Table values give screen setting s in


radius

/% is

in

(deg.)

mm;

screen

mm.
rs =15

rs =20

20

41-2

21

39-1

22

37-1

23
24

35-3

25
26
27
28
29

32-2

42-9

30-8

41-0

29-4

39-3

33-7

28-2

37-6

27-1

36-1

Fig. 4.5.4. Nomogram for determination of setting


constants of the Buerger precession camera for photographing a given lattice plane.

A valuable application of the precession instrument


the orientation of crystals. Fig. 4.5.5 shows
the appearance of a mis-set zero-level plane with error
angle less than p in (a) and greater than p in (b). The
direction of displacement of the zero-level trace per-

is

30

When

26-0

a film in an envelope

holder, the pattern obtained

is

34-6

mits the tilt error to be associated with one or both of


the setting arcs of the goniometer head or the spindle
dial. Let the difference of the distances (in mm) from
the centre of the pattern to the opposite edges of the
trace in the direction of displacement be called FA,

inserted in the screen

from an oriented

made in

crystal

of a concentric series of circles of spots


("cone-axis" photograph), corresponding to the
various upper levels parallel to the film. The radii of

consists

(Continued on page 198)

194

4.5.

BUERGER PRECESSION METHOD

TABLE
Data
Screen setting s
Fd* given in

is

given in

4.5.2

for setting the Buerger Precession

mm by

Camera

Upper Levels

for

multiplying tabulated values by screen radius rs in

mm.

(See equation 4.5(1).)

mm for F=600 mm.

d*

(r.l.u.)

Fd* (mm)
p,

0-03

0-04

0-05

0-06

0-07

0-08

1-20

1-80

2-40

3-00

3-60

4-20

4-80

2-658
2-556

2-452

2-282
2-213

1-910

1-965

1-865

2-289

2-145

2-140
2-080
2-022

2-017

2-368

1-914

1-819

1-862

1-774

1-812

1-728

15

3-732

3-257

2-915

16

3-487

3-084

2-788

17

3-271

2-926

2-459

18

3-077

2-783

2-665
2-552

2-365

2-210

2-078

1-963

19

2-904

2-649

2-444

2-276

2-135

2-012

1-906

20

2-748

2-343

2-190

2-061

1-949

1-850

1-762

1-683

2-109
2-031

1-990

1-887

1-795

1-712

1-638

1-922

1-827

1-741

1-664

1-594

1-957

1-857

1-769

1-689

1-617

1-552

2-246

2-524
2-408
2-302
2-203
2-109

1-886

1-795

1-712

1-638

1-571

1-509

25
26
27
28
29

2-145

2-022

1-914

1-819

1-734

1-658

1-589

1-525

1-467

2-050

1-939

1-841

1-754

1-676

1-606

1-541

1-481

1-426

1-494

1-438

1-387

30

22
23
24

(r.l.u.)

Fd* (mm)
p,

0-02

0-60

(deg.)

21

d*

0-01

2-605
2-475

2-356

2-246

2-156
2-072
1-990

1-862

1-774

1-693

1-620

1-555

1-881

1-789

1-708

1-634

1-567

1-505

1-449

1-396

1-347

1-804

1-721

1-646

1-578

1-516

1-458

1-405

1-355

1-309

1-732

1-656

1-587

1-523

1-466

1-412

1-362

1-315

1-272

0-09

0-10

0-11

0-12

0-13

0-14

0-15

0-16

0-17

8-40

9-00

9-60

10-20

1-963

5-40

6-00

6-60

7-20

7-80

1-816

1-731

1-656

1-586

1-523

1-465

1-412

1-361

1-315

16

1-775

1-695

1-622

1-556

1-495

1-439

1-387

1-339

1-294

17

1-734

1-658

1-589

1-525

1-467

1-413

1-363

1-317

1-273

18

1-693

1-620

1-555

1-494

1-438

1-387

1-338

1-293

1-250

1-313

1-269

1-228

(deg.)

15

19

1-652

1-584

1-520

1-462

1-409

1-360

20

1-611

1-546

1-486

1-431

1-380

1-332

1-287

1-245

1-205

21

1-571

1-509

1-452

1-399

1-350

1-304

1-261

1-221

1-182

22
23
24

1-531

1-472

1-418

1-367

1-320

1-276

1-235

1196

1-159

1-491

1-435

1-384

1-336

1-291

1-248

1-209

1-171

1-136

1-452

1-399

1-350

1-304

1-261

1-221

1-182

1-146

1-112

25
26
27
28
29

1-413

1-363

1-317

1-273

1-232

1-193

1-156

1-121

1-088

1-375

1-328

1-283

1-242

1-202

1-165

1-130

1-096

1-064

1-338

1-293

1-250

1-211

1-173

1-138

1-104

1-071

1-040

1-302

1-259

1-218

1-180

1-144

1-110

1-077

1-046

1-017

1-266

1-225

1-186

1-150

1-116

1-082

1-051

1-022

0-993

30

1-231

1-192

1-155

1-120

1-088

1-056

1-026

0-997

0-970

195

4.5.

BUERGER PRECESSION METHOD

TABLE
d*

0-18

0-19

0-20

0-21

0-22

0-23

0-24

0-25

0-26

10-80

11-40

12-00

12-60

13-20

13-80

14-40

15-00

15-60

15

1-271

1-230

1-191

1-155

1-120

1-087

1-056

1-025

16
17

1-251

1-212

1-174.

1-138

1-104

1-072

1-041

1011

1-232

1-193

1-156

1-121

1-088

1-057

1-027

18

1-211

1-173

1-138

1-104

1-071

1-040

1-011

0-998
0-983

19

1-190

1-153

1-118

1-086

1-054

1-024

0-996

0-968

0-997
0-984
0-970
0-956
0-942

20

1-168

1-133

1-099

1-067

1-036

1-007

21

1-146

1-112

1-079

1-048

1-018

22

1-124

1-091

1-059

1-029

1000

23

1-102

1-070

1-039

1-010

24

1-079

1-048

1-018

0-990

0-982
0-963

0-990
0-973
0-955
0-937

0-979
0-963
0-946
0-929
0-911

0-952
0-937
0-920
0-904
0-887

0-927
0-911
0-896
0-880
0-863

25
26
27
28
29

1-057

1-027
1-005

0-970
0-950
0-930

0-870

1-034

(r.l.u.)

Fd* (mm)
/z

(deg.)

30

d*

1-011

0-983

0-998
0-977
0-956

0-988

0-961

0-935

0-966

0-939

0-914

0-910
0-889

0-943

0-917

0-893

0-869

0-944
0-924
0-905
0-886
0-866
0-847

0-835

0-847
0-830
0-813

0-862
0-843

0-894
0-876
0-858
0-840
0-821

0-818
0-800

0-796
0-779

0-824

0-803

0-782

0-762

0-34
20-40

0-35
21-00

0-918

0-900
0-881

0-853

0-27

0-28

0-29

0-30

0-31

0-32

0-33

16-20

16-80

17-40

18-00

18-60

19-20

19-80

15

0-969

0-943

0-917

0-957
0-944

0-931

0-893
0-882

0-869
0-858
0-847
0-835
0-823

0-846
0-836
0-824
0-814
0-802

0-824
0-813
0-803
0-792
0-781

0-803

16

0-761

0-782
0-772
0-763
0-752
0-741

0-811

0-769

0-757

0-790
0-777
0-761
0-751
0-738

0-749
0-738
0-725
0-713
0-700

0-730
0-719
0-707
0-695
0-682
0-669
0-657
0-643
0-630
0-616
0-603

(r.l.u.)

Fd* (mm)
p,

4.5.2 (continued)

(deg.)

0-793

0-930
0-916

0-905

0-892

0-906
0-894
0-881
0-868

0-902
0-887
0-872
0-857
0-841

0-878

0-855

0-864
0-849
0-834
0-819

0-841

0-827
0-812
0-798

0-832
0-819
0-805
0-791
0-777

25
26
27
28
29

0-825

0-809
0-792
0-776
0-759

0-804
0-788
0-772
0-756
0-740

0-783
0-767
0-752
0-736
0-721

0-763
0-748
0-733
0-717
0-702

0-743
0-728
0-714
0-699
0-684

0-724
0-710
0-696
0-681
0-667

0-705
0-692
0-679
0-664

0-649

0-687
0-674
0-660
0-647
0-633

30

0-742

0-723

0-705

0-686

0-669

0-652

0-635

0-618

17
18

19

20
21

22
23
24

0-918

0-870
0-858
0-845

196

0-798
0-784
0-771

0-757
0-745
0-732
0-719

0-783
0-772

4.5.

BUERGER PRECESSION METHOD

TABLE
Reciprocal-lattice

4.5.3

Layer Heights from Cone-axis Photographs with the Buerger Precession Camera

Screen-to-crystal distance, s=40-Q

mm

Table values give d* for upper level in reciprocal-lattice units (equation


Radius of trace of upper level, r, given in

4.5(3))

mm

(mm)

/x=5

10

15

Zero-layer circle:
1

3-50

(mm)=
7-05

10-72

0-001

0-004
0-007
0-011
0-016
0-021

6
7
8

9
10
11

12
13
14

0-026
0-032
0-038
0-045
0-052

0-004
0-009
0-015
0-021

0-002

0-027
0-034
0-041

0-008
0-015
0-022

M=5

10

15

35
36
37
38
39

0-244
0-253
0-262
0-271
0-280

0-232

0-213

0-241

0-223

0-251

0-232
0-241
0-250

40

0-289

0-278

41

0-298

42
43
44

0-307
0-315
0-323

0-286
0-295
0-304
0-312

45
46
47
48
49

0-332
0-340
0-348
0-356
0-364

0-320
0-329
0-336
0-344

(mm)

0-260
0-269

0-353

0-259
0-268
0-276
0-285
0-293

0-302
0-310
0-318
0-326
0-334

0-060
0-068

0-048

0030

50

0-371

0-056

0-037

51

0-379

0-360
0-368

0-341

16

17
18
19

0-076
0-084
0-093

0065

0-046
0-054
0-063

52
53
54

0-387
0-394

0-375
0-383

0-401

0-390

0-356
0-364
0-371

20

0-102
0-111
0-120
0-129
0-139

0-090

0-072

0-397
0-404
0-411
0-417
0-424

0-378

0-081

55
56
57
58
59

0-408

0099
0109

0-430
0-436
0-443
0-449

0-411

0-430

0-455

0-436

0-472

0-461

0-478
0-484

0-489
0-495

0-467
0-472
0-478
0-483

0-442
0-448
0-453
0-459
0-464

0-500

0-489

0-470

15

21

22
23
24
25
26
27
28
29
30
31

32
33
34

0-148

0-073

0-082

0-118

0-127

0-090
0-099
0-108

0-415

0-422
0-428
0-435

0-118
0-128
0-137

60

0-441

61

0-448
0-454

0-177

0-137
0-146
0-156
0-166

0-147

63

0-187

0-175

0-156

64

0-196
0-206
0-215
0-224
0-234

0-185
0-194
0-204
0-213
0-223

0-166
0-176
0-185
0-194
0-204

65
66
67
68
69

0-158
0-167

62

70

197

0-460
0-466

0-349

0-385

0-392
0-398
0-405

0-417
0-424

4.5.

BUERGER PRECESSION METHOD

so that for the horizontal goniometer-head arc and the


dial:

-F^arc =:v Rt

Xu

(For the case of Fig. 4.5.5 (b), ^ Dn is negative.) The


corresponding angle of tilt e is given by

J=-

sin 4e cos

Crystal spindle axis

.Vup

p.

...-(4)

cos 2e
2

sin

|n

y Dn

Table 4.5.5 gives the setting error e in terms of A


FA for the customary film-to-crystal distance

<l

and

F=

4.5.4

for Construction of Buerger Precession Setting

Nomogram

(Fig. 4.5.4)

Tabulated figures are based on a circle 30 cm


reduced photographically for use.
A. rs scale, lower semicircle, origin at right. Circle diameter, 30 cm.

in diameter, a convenient scale for drafting; the chart

r,

deg.

(mm)
10

deg.

28 56'

5
8

55
52

12

11

48

14

42
34 24
37 06
39 44

14 42'

15

42 19'

17 36
20 28
23 20
26 08

16
18

44 52
47 22
49 50

19

52

2 58'

7
8

B.

s scale,

11

13

17

r,

deg.

20

54 36'

21

56 54
59 10
61 22
63 32

22
23
24

(mm)
25
26
27
28
29

deg.

(mm)

deg.

65 39'

30

75 28'

67 42
69 44
71 42
73 36

31

77
79
80
82

32
33
34

18

06
50
36

(mm)
35
36

may

be

deg.

84 10'

37
38
39

85 46
87 20
88 52
90 22

40

91 48'

14

horizontal diameter, origin at right.

Scale

Scale

Scale

Scale

Scale

(mm)

(cm)

(mm)

(cm)

(mm)

(cm)

(mm)

(cm)

(mm)

(cm)

25
26
27
28
29

11-769

14-241

18-111

65
66
67
68
69

18-798

16-755

55
56
57
58
59

17-604

14-859
15-051

45
46
47
48
49

16-122

12-846

35
36
37
38
39

30

13-095

40

15-243

50

16-908

60

18-231

70

19-314

15-426
15-606
15-783

51

17-052

61

18-351

52
53
54

17-193

62

18-465

17-334
17-469

63

18-579

64

18-690

Scale

(mm)

(cm)

10

6-156

20

10-215

21

10-548
10-869

22
23
24

31

(mm)

trace

negative).

TABLE

(mm)

beam

Fig. 4.5.5. Appearance of disoriented zero-level lattice


plane on Buerger precession orientation photograph:
(a) /x=5, arc error and dial error about 1; (b) /x=5,
no arc error, dial error about 20 (x R t=*Lt; ^dh * s

60 mm. If the goniometer-head arcs are not approximately parallel and perpendicular to the film, e ar c
must be resolved between the two arcs.
Table 4.5.6 gives setting constants for the de-Jong
and Bouman method. (Buerger [3], chapter 17.)

Data

Direct

(b)

(a)

11-178
11-478

12-051

12-324
12-588

31

13-338

41

32
33
34

13-572

42
43
44

13-803

14-025

14-451

14-658

15-957

16-287
16-446
16-605

198

17-736
17-862
17-988

18-906
19-011

19-113

19-215

4.5.

BUERGER PRECESSION METHOD

TABLE
C.

p,

scale, for

interval

p,

D. x

zero level settings only; inside upper semicircle, given in degrees measured from origin at right.

degree, linear scale interval 2 deg.

from

scale (transfer

Scale

4.5.4 (continued)

scale

Scale

(deg.)

along arcs)

=0, scale =180 deg., to

p>

(deg.)

180 00'

0-90

128 19'

0-99

163 47

0-89

0-98

0-88
0-87

125 45
123 17
120 55

0-96

157 02
151 52
147 30

0-86

118 38

0-80
0-79
0-78
0-77
0-76

0-95

143 36'

0-85

116 26'

0-75

97 10'

0-94

0-84

0-74
0-73

131

00

0-81

10
12

0-72

0-91

114
112
110
108

17
12

0-92

140 06
136 52
133 51

95
93
92
90

0-93

E.

0-83

0-82

scale intervals of 0-30

F.

/x

deg.,

scale=110 deg.

22
32
42
56

28

46
06
28

Scale

0-70
0-69
0-68
0-67
0-66

88 52'

0-60

73 44'

87
85
84
82

16

0-59

44
08
36

0-58

0-56

72 19
70 54
69 30
68 08

0-65
0-64

81 05'

0-55

66 44'

79 35
78 06
76 38
75 10

0-54

65 22
64 00
62 40
61 20

0-63

0-62
0-61

Scale

(deg.)

(deg.)

0-57

0-53

0-52
0-51

60 00'

0-50

up from origin at right end of horizontal diameter on


c=30-00 cm, at x intervals of 0-01, corresponding to linear

scale (arbitrary units) ; vertical scale extending

x runs from 0-50

circle,

0-71

106 12'

104
102
100
98

Scale
(deg.)

1-00

0-97

=35

outside upper semicircle, origin at right.

Scale

(deg.)

/z

scale,

j sc =30-00

cm

2
3

to 1-00 at

j> S

cm.

Scale
H-

30-000
29-968
29-905
29-779
29-620

c= 15-00 cm

extending vertically along line through centre of circle (xsc =- 15-00 cm),
j; sc =8-796.

(cm)

j> S

p.

runs from

deg. at

to 30 deg. at

Scale
/*

at

6
7
8

(cm)
29-399
29-130
28-813
28-465
28-054

Scale
/*

10
11

12
13

14

Scale

(cm)
27-595
27-088
26-535
25-950
25-299

15

16
17
18
19

(cm)
24-603
23-877
23-085
22-263
21-375

Scale

Scale
/*

20
21

22
23
24

(cm)
20-457
19-494
18-480
17-421

16-314

/*

(cm)

25

15-174

26
27
28
29

13-986
12-753

11-472
10-158

30

8-796

extending vertically along line parallel and to right of scale E (* sc =3-41 cm), d* (right side of
r.l.u. at j> sc =30-00 cm to 0-50 r.l.u. at j> S c=H-50 cm, at d* intervals of 0-01 r.l.u., corresponding to linear scale intervals of 0-370 cm.

G. d*

scale,

scale) runs

H. Fd*
to 30

from 0-00

F=6-00 cm, coincident with scale G. Fd* (left side of scale) runs from
c=l 1-50 cm at intervals of 1 mm with linear scale intervals of 0-617 cm.

scale, for

mm at

,y S

199

mm at

j> sc

=30-00

cm

4.5.

BUERGER PRECESSION METHOD

TABLE

4.5.5

Angular Setting Error in Terms of Displacement of Zero-level Lattice Plane on the Buerger Precession Photograph

A = displacement in reciprocal-lattice
Table entries

e,

FA

(cm)

(r.l.u.)

0-1

0-2
0-3

0-4
0-5

0-6
0-7
0-8

0-9
1-0
1-1

1-2
1-3

1-4

1-5

1-6
1-7
1-8

1-9

2-0
2-1

2-2
2-3

2-4

text,

/*

0-0167
0-0333
0-0500
0-0667

014'

014'

0-0833
0-1000
0-1167

111'

25
39

0-1333
0-1500

53

2 05

0-1667
0-1833
0-2000
0-2167
0-2333

0-2500
0-2667
0-2833
0-3000
0-3167

3 31'

3 29'

3 26'

45
3 59
4 13
4 27

43
3 56
4 10

40

33

44

58

4 24

3 52
4 06
4 20

4 11
4 25'

28
43
57

20

25

013'

013'

15

014'
41

24
36

55

53

51

48

107'
1

2 06

2 21'

2 20'

2 35
2 49
3 03

2 34
2 47
3 01

17

24

38
52

3-0

0-5000

7 00'

19
33

6 28

47

6 42
6 55'

200

51

2 10'

12

3 06

2 24
2 34
2 47
3 00

3 20'

3 13'

14

27

5 41'

5 47'

6 01
6 15

39

2 14'

05

2 28
2 39
2 52

0-3667
0-3833
0-4000

5 51'

2 32
2 44
2 58

4 34'

19
33

26

2 18'

4 47
5 00

56

4 38'

14

4 52
5 05

5 37

4 55
09

18

47

4 41'

102'

2 00

0-3333
0-3500

5 23

105'

21
33

30
44

15

012'

25
38

23
1
36
1
50
2 04

110'

30

26
40

27

28
42
56

109'

2-9

2-8

p. = camera-inclination angle.
equation 4.5(4), and Fig. 4.5.5).

6-00 cm, film-to-crystal distance;

10

6
6
6
6

2-7

F=

0-4167
0-4333
0-4500
0-4667
0-4833

2-5

2-6

units;

angular correction to appropriate goniometer arc (see

2 04'

BUERGER PRECESSION METHOD

4.5.

TABLE

4.5.6

De Jong and Bouman Method


Fixed level-cone angle, v=45. Sin

n=

Setting Constants

sin v-t, (sin v=l/\/2).

A=(D cos /i)/sin v

= layer height in reciprocal-lattice units


= layer height (cm) from rotation pattern (camera diameter 5-73 cm)
= camera-inclination angle
A = film rotation-axis displacement (film-to-crystal distance D=l cm)
A = ditto for D=3 cm

yrot

fjL

^0

Yrot

(r.l.u.)

(cm)

(deg.)

45 00'

1-000

3-000

0-01

44 12
43 24
42 37

1013

3-039

1-028
1-041

0-04

0-029
0-057
0-086
0-115

41

0-05

0-143

006

0-172
0-201
0-230
0-259

0-12

0-288
0-317
0-346

13
0-14

0-376
0-405

0-15

0-435
0-464
0-494
0-524
0-554

0-02
0-03

0-07
0-08

0-09

0-10
0-11

0-16
0-17
0-18
0-19

0-20
0-21

0-22
0-23
0-24

0-25
0-26

0-585
0-615

0-646
0-677
0-708

H-

(deg.)

0-35

1-071

20 55'

1-321

3-963

0-36

1-105

1-326

3-978

3-084

0-37

1-141

1-331

3-123

0-38

1-177

1-053

3-159

0-39

1-213

20 19
19 42
19 06
18 29

1-341

3-993
4-008
4-023

41 05'

1-066

3-198

0-40

1-250

17 55'

1-346

4-038

40 20

1-078

3-234

0-41

1-288

17

17

1-350

39 35
38 50
38 06

1090

3-270

0-42

1-326

1-355

1-102

0-43

1-365

1-113

3-306
3-339

16 41
16 06

0-44

1-404

15 30

1-363

4-050
4-065
4-077
4-089

37 25'

51

1-359

3-369

0-45

1-444

14 54'

1-367

4-101

1-134

4-110
4-122

15
33

1-155

3-465

0-48

1-568

1-377

4-131

1-165

3-495

0-49

1-610

14 19
13 43
13 08
12 33

1-370

1-145

0-46
0-47

1-484

57

3-402
3-435

1-380

4140

33 52'

1-174

3-522

0-50

1-654

11 57'

1-384

33 10
32 29
31 49
31 08

1-184

0-51

1-699

1-386

0-52

1-744

22
10 47

1-389

1-202

3-552
3-579
3-606

0-53

1-791

10

1-392

1-211

3-633

0-54

1-838

12
9 37

1-394

4-152
4-158
4-167
4-176
4-182

30 28'

1-219

3-657

0-55

1-887

9 02'

1-397

4-191

1-227

3-681

0-56

1-937

28

1-399

1-235

3-705

0-57

1-988

1-401

4-197
4-203

2-040
2-094

7 53
7 18
6 44

1-403

4-209

1-404

4-212

1-406

4-218
4-224
4-227
4-230
4-233

29
29
28
27

1-193

49
09
30

1-243

3-729

0-58

51

1-250

3-750

0-59

0-60

0-29

26
25
25
24

1-265

0-30

0-901

24

0-31

0-934
0-968
1-002

23 24
22 47
22 09
21 32

1-036

1-336

1-123

1-258

0-32
0-33
0-34

D=lcm D=3-0cm

40

36
35
35
34

27 12'

0-28

Yrot

(cm)

0-740
0-771
0-803
0-836
0-868

0-27

^0

I
(r.l.u.)

D=lcm D-3-0cm

34
55

1-272

17

1-279

3-774
3-795
3-816
3-837

39

1-285

3-855

0-64

or

1-292

3-876
3-894
3-912
3-930
3-945

0-65

1-298

1-304

1-310
1-315

0-61

0-62
0-63

0-66

0-67
0-68
0-69

201

1-525

2-149
2-206
2-264
2-324
2-386

2-451
2-517
2-586
2-657
2-731

11

6 09'

1-374

34

1-408

5 00
4 25

1-410

1-411

51

1-409

3 17'

1-412

2 42
2 08
1
33
59

1-413
1-413

1-414
1-414

4-236
4-239
4-239
4-242
4-242

4.6.

The powder method has been

Random-orientation Methods
often convenient to make an estimate, with a
of the 20 values for certain lines and to convert
these quickly to approximate d values. Comparison
of angles for different wavelengths is also needed when,
for example, a contaminating radiation is suspected

fully described in

It is

various textbooks (References [1, 11, 12], etc.).


Many published tables are available for transforming from measured 20 angles to interplanar spacings

ruler,

in A. These are convenient, but the wavelength values

of having introduced spurious lines into the powder


Similar information is frequently useful in
the study of single crystals. Table 4.6 is therefore
included here as an aid in this approximate procedure.

used depend to a certain extent on an arbitrary selecand of the still uncertain


value of the kX/A conversion factor. (The information
available will be" brought up to date in Volume III.)
They should only be used to give spacings in A correct
to three decimal places.
tion of experimental data

[1]

pattern.

4.6.1.

When

SWITZER, G., AXEllROD, J. M., LlNDBERG, M. L.,


and Larsen, E. S., 3rd, Tables of d Spacings for
Angle 20; CuKoc, CuKoct, CuKoc 2 , FeKa, FeK<x u
FeKa 2 U.S. Geological Survey Circular 29

Ka

Tables for Conversion of X-ray Diffraction Angles in


Interplanar Spacing. U.S. National Bureau of

Standards

CoK ai

MoKa h CuKa

(1950).

FeKa,,

CrK ai

l5

0=0(0-1)89-99;

known,

or the d values to be expected may


be compared with those of the observed powder diffraction lines and each line thus identified and indexed.
The calculations of d are best carried out by evaluating
the reciprocal components x, y, and z for each {hkl)
from the Cartesian matrix according to the relationf

Ka

the lattice constants of a crystal are

either the sin 2

(1948). 20= 2-0(0- 1)1 50-9 for Ka; 20=90-0(0-1)


175-9 for
x and
2 ; 5 sign. figs.
[2]

Indexing Powder Patterns, given Lattice Constants

NiKa 1?

CuK ai

={xyz)
,

FeKa l5

[3]

20=0(0-02)179-99; 5 sign. figs.


Parrish, W., and Irwin, B. W. Charts for the Solution of Bragg''s Equation (d versus 0, 20). Philips
Technical Library, Eindhoven (1953). Graphs of

Then
The

9 and 20 graduated at intervals 001 in 0,


Ka, Ka x Ka 2 K/? lines of Cr, Fe, Cu and

vs.

for

Beatty, Suzanne. Table of Interplanar Spacings in


Angstrom Units in Terms of 29 for Different Target
Materials. Westinghouse Research Laboratories,
East Pittsburgh, Penna. (1948): Research Report
R-94602-10-C, Ka x for Mo, Cu, Co, Fe and Cr,
20=5O(O1)85O, 4 sign, figs.; Research Report
R-94602-10-E, same except 20=85-0(01)176-9.

System

tfn

six

2
2
2
V(* +y +z )

non-zero elements of the Cartesian matrix

depend on the lattice constants according to the scheme


set out below

Mo.
[4]

-*"

t The actual coefficients of this matrix will depend on the


orientation of the Cartesian axes a', b', c' relative to the original
axes a, b, c. The matrix given here corresponds to b' coincident
with b, a' in the obtuse y angle in the ab plane and c' perpendicular to a' and b' (and hence coincident with the reciprocal
axis c*). In Section 2 another convention is adopted. There is
no standard convention, and therefore care must be taken to

observe consistency.

023

22

21

13

033

0o

00

Cubic
O

<*0

(V3K

(V3K

0o

Co

Hexagonal

Tetragonal

bo

Orthorhombic
O

cotjS

a sin P

Co

cotjS

Monoclinic

Triclinic

sin

Co

202

l_

Co

Vj

Vi

v 2 sin

COt ft COS a
c v2

Co

4.6.

RANDOM-ORIENTATION METHODS

where
cos

COS a COS

Vl=

sirTjS

V2

~ VX1+2

COS a COS

COS

j8

COS 2

a-

COS 2 jS cos 2 y)

form equivalent to the following:

siniS

The

determined. The method has been applied in Section


4.3.4 to the indexing of the zero-layer line corresponding to an orthogonal (hkO) net. It is now extended to
the three-dimensional case. C. W. Bunn ([5] but see
footnote to 4.3.4, p. 184) writes the formula for d in a

tables given in Section 3 (3.5.6, 3.6.6, 3.8.6A)

2
2
2
for h 2 +k 2 h 2 +k 2 +hk, h +k +l
,

may also be

log

used for

(?)-

log [/>+(/-

1)/

]+ log

0)

(2)

high-symmetry structures.

p=h 2 +k'
4.6.2.

Determining

Unknown

Cubic patterns are distinguished by the

P^

fact that

reciprocal spacings are equal to a constant (the


reciprocal unit-cell axis) multiplied by the square root
is

d
The

sum of

the

V(h +k +l
2

+ k2+hk \ for

r=

three squares

hexagonal

q(c/a) 2

(1)

values of hkl and of a are therefore easily found.

All methods of determining hkl and the lattice


constants for structures of lower symmetry depend on
some sort of trial-and-error routine. The problem can
be solved in general for tetragonal and hexagonal
crystals because only

4=4/3

all

of an integer which

for tetragonal

<7=1

Lattice Constants

one variable parameter need be

Tables 4.6.2A and B give data for the construction


of charts of the type of Figs. 4.6.2(1) and (2). These
represent the variation of 2 log (l/d) with c/a for all
(hkl) within the given range. Any useful function of
c/a may be used for the abscissae (compare, for
instance, Fig. 4.3.4, which was drawn with a linear
scale of bid). The method of using the chart has
already been described in Section 4.3.4.

i.o A.

20

Fig. 4.6.2.(1).

body-centred

2.5

3.0

4.0

5.0

6.0

7.0

Layout of Bunn chart for indexing tetragonal powder photographs; dashed


To be effective, this chart must be drawn to very large scale.

lattice.

203

8.0

lines

correspond to

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Quick-reference Table of

A,

d (Spacings)

vs.

4.6

Bragg Angle for Various Mean Wavelengths

CrKa

FeKa

CoKa

NiKa

CuKa

MoKa

RhKa

AgKa

2-290(9)

1-937(3)

1-790(2)

1-659(1)

1-541(8)

0-710(7)

0-614(7)

0-560(9)

20
00

131-3

111-0

102-6

95-1

88-3

40-7(2)

35-2(2)

32-1(4)

65-6(3)

55-5(0)

51-2(9)

47-5(3)

44-1(7)

20-3(6)

17-6(1)

16-0(7)

43-7(6)

37-0(0)

34-1(9)

31-6(9)

29-4(5)

13-5(7)

11-6(9)

10-7(1)

32-8(2)

27-7(6)

25-6(5)

23-7(7)

22-0(9)

10-1(8)

8-81

8-04

26-26

22-21

20-52

19-02

17-67

8-15

7-05

6-43

21-89

18-51

17-10

15-85

14-73

6-79

5-87

5-36

18-76

15-87

14-66

13-59

12-63

5-82

5-03

4-59

16-42

13-89

12-83

11-89

11-05

5-09

4-41

4-02

14-60

12-35

11-41

10-57

9-83

4-53

3-92

3-57

10

13-14

11-11

10-27

9-52

8-85

4-08

3-53

3-22

11

11-95

10-11

9-34

8-65

8-04

3-71

3-21

2-93

12

10-96

9-27

8-56

7-94

7-38

3-40

2-94

2-68

13

10-12

8-56

7-91

7-33

6-81

3-14

2-72

2-48

14

9-40

7-95

7-34

6-81

6-33

2-92

2-52

2-30

15

8-78

7-42

6-86

6-36

5-91

2-72

8-23

6-96

6-43

5-96

5-54

2-55

2-355
2-208

2-148

16

17
18

7-75

6-55

6-06

5-61

5-22

2-40

7-32

6-19

5-72

5-30

4-93

2-27

19

6-94

5-87

5-42

5-03

4-67

20

6-60

5-58

5-15

4-78

21

6-29

5-32

4-91

4-55

22
23
24

6-01

5-08

4-69

5-75

4-86

5-51

25
26
27
28
29

2-015
1-793

2-15

2-079
1-965
1-862

4-44

2-046

1-770

1-615

4-23

1-950

1-687

1-539

4-04

1-862

1-611

1-470

4-49

4-35
4-16

3-87

1-782

1-542

1-407

4-66

4-31

3-99

3-71

1-709

1-478

1-349

5-29

4-48

4-14

1-296

3-98

3-562
3-427

1-420

4-31

3-833
3-688

1-642

509

1-580

1-366

1-247

4-91

4-15

3-83

3-553

1-522

1-316

1-201

4-73

4-00

3-70

3-429

3-302
3-187

1-469

1-270

1-159

4-57

3-87

3-58

3-313

3-079

1-419

1-228

1-120

30

4-43

3-743

3-458

1-084

3-625

3-349

2-979
2-885

1-188

4-29

3-205
3-104

1-373

31

1-330

1-150

1-049

32
33
34

4-16

3-514

3-247

3-009

1-289

1-115

4-03

3-411

3-152

2-921

2-797
2-714

1-251

1-082

3-92

3-313

3-062

2-837

2-637

1-215

1-051

1-017
0-987
0-959

35
36
37
38
39

3-809

3-221

3-135

2-977
2-897
2-821

3-518

2-975

1-091

2-902

2-564
2-495
2-430
2-368
2-309

1-022
0-995
0-969
0-944

3-431

2-759
2-684
2-614
2-548
2-485

1-182

3-707
3-610

1-065

0-921

3-053

2-749
2-681

204

1-150
1-120

1-897
1-699

0-933
0-908
0-884
0-861
0-840

4.6.

RANDOM-ORIENTATION METHODS

TABLE

4.6 (continued)

CrKa

FeKa

CoKa

NiKa

CuKa

MoKa

RhKa

AgKa

2-290(9)

1-937(3)

1-790(2)

1-659(1)

1-541(8)

0-710(7)

0-614(7)

0-560(9)

3-349
3-271

2-832
2-766

2-617
2-556

2-254

1039

2-201

1-015

0-899
0-878

0-801

42
43
44

3-196

2-703

2-498

2-151

0-992

0-858

0-783

3-125

2-643

2-103

2-586

0-970
0-949

0-839

3-058

2-442
2-389

2-425
2-369
2-315
2-263
2-214

0-820

0-766
0-749

45
46
47
48
49

2-993
2-931

2-531

2-339

0-733

2-291

0-787

0-718

2-873

2-429

2-245

0-771

0-703

2-817
2-762

2-381

2-201

2-336

2-158

0-929
0-909
0-891
0-874
0-857

0-803

2-479

0-756
0-741

0-689
0-676

50

2-292

2-118

1-963

1-824

0-841

2-250
2-210
2-171
2-134

2-079
2-042

1-927

1-791

0-651

1-892

1-759

0-825
0-810

0-727
0-714

52
53
54

2-710
2-661
2-613
2-567
2-523

2-006
1-972

1-859

1-728

1-827

1-698

55
56
57
58
59

2-481
2-440
2-401
2-363
2-326

2-098
2-063

1-939

1-797

1-669

1-907

1-767

1-642

2-030

1-876

1-739

1-616

1-998

1-846

1-711

1-590

1-967

1-818

1-685

1-566

A,

20

40
41

51

2-058

2-168
2-123

2-014

2-080
2-040
2-001

1-933

1-973

1-895

1-859

60

2-291

1-937

1-791

1-659

1-542

61

2-257

1-909

1-764

1-634

1-519

62
63
64

2-224
2-192
2-162

1-881

1-738

1-611

1-497

1-854

1-713

1-588

1-476

1-828

1-689

1-565

1-455

65
66
67
68
69

2-132

1-803

1-666

1-544

1-435

2-103

1-779

1-644

1-523

1-415

2-075
2-048
2-022

1-755

1-622

1-503

1-397

1-732

1-601

1-483

1-379

1-712

1-581

1-464

1-361

70

1-997

1-689

1-561

1-446

1-344

71

1-973

1-668

1-542

1-429

1-328

72
73
74

1-949

1-648

1-523

1-412

1-312

1-926

1-628

1-505

1-395

1-296

1-903

1-610

1-487

1-378

1-281

0-796
0-783

0-770
0-757
0-745
0-733
0-722

0-689
0-677

0-663

0-640
0-629
0-618

0-666

0-607

0-655

0-597

0-644

0-587

0-634
0-624

0-578
0-569

0-711
0-700
0-690
0-680
0-670

0-615
0-606
0-597
0-588
0-580

0-661
0-652
0-643
0-635
0-627

0-572
0-564
0-557
0-550
0-543

0-508
0-502
0-496

0-620
0-612
0-604
0-597
0-590

0-536
0-529

0-489
0-483

0-523

0-477

0-517
0-511

0-471
0-466

0-505
0-499
0-494
0-488
0-483

0-461
0-456
0-451
0-446
0-441

0-478

0-436

75
76
77
78
79

1-882

1-591

1-470

1-362

1-266

1-861

1-573

1-454

1-347

1-252

1-840

1-556

1-438

1-332

1-238

1-820

1-539

1-422

1-318

1-225

1-801

1-523

1-407

1-304

1-212

0-584
0-577
0-571
0-565
0-559

80

1-782

1-507

1-393

1-291

1-200

0-553

205

0-701

0-820

0-561

0-553

0-545
0-537
0-529
0-522
0-515

RANDOM-ORIENTATION METHODS

4.6.

f-7.0

1-60

0.3

0.5

0.6

0.7

0.8

0.9

2.0

1.5

1.0

rhombohedral

4.0

5,0

6.0

7.0

80

lines

correspond to

first calculated and if they actually occur on the


photograph they can be recognized by this symmetry
and will allow the determination of the j8* angle as

method exists for interpowder diagrams for systems of lower symmetry. A general method devised by Ito [42] is as

value

follows.

follows:

entirely satisfactory

The formula

for

in terms of the reciprocal-lattice

cosjS*

Aa*c*

is
2
+22fc#>*c*
4-=2/iV
2

Any pair

cos a*

of hOl, hOl can be similarly used.

l/dh0l 2 -l/dh0l 2
cos j3*=4hla*c*

Let any triplet of lines be taken as corresponding to


first-order reflections 100, 010, 001.

would probably take the

first

(In practice

one

is available, a different triplet of


chosen
as the axial reflections 100,
reflections must be
010, 001 or as the higher orders of these reflections.

If

three lines of largest

These fix a*, b*, c*, since l/d10 =a*, etc.


Suppose *=90. Then the 101 and 101 reflections
would occur with a spacing given by
spacing.)

=a* 2 +c* 2 +2a*c*

cos p*

=a* 2 +c* 2 2a*c* cos

also a*

and

y*.
2

values will

show whether the constants of the reciprocal lattice


have been correctly determined and whether the
corresponding direct lattice is a Bravais lattice or is a
more primitive or more complex lattice. This method
can be applied also to random-rotation photographs,
but it depends for its application on the accuracy of

'101
1

suitable pair

A survey of observed and calculated l/d

however, *^90, the actual spacings will be


1

no

Hence

2
d
"101

If,

30

lattice.

preting

constants

2.5

Layout of Bunn chart for indexing hexagonal powder photographs; dashed


To be effective, this chart must be drawn to very large scale.

Fig. 4.6.2(2).

No

0.4

the measured data and it is not easily applied when


there are systematic space-group absences. Reference
should be made to the original papers, and also to

/?*

The l/d2 values of the 101, 10T reflections will be


symmetrical with respect to the hypothetical (j8*=90)

[41] [43] [44] [45].

206

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data for Construction of

Bunn Chart

4.6.2A

for indexing Tetragonal

Powder Patterns

Tabulated values are 2 log (lid) + constant


denotes a reflection in a body-centred lattice
Scale of chart should allow 1-0 table unit = 30 cm or more
I

c/a

log (c/a)

001

002

003

0-6

-0-6990
-0-5229
-0-3979
-0-3010
-0-2218

0-9830
0-9626
0-9355
0-9031
0-8665

0-8

-00969

0-7852
0-6990
0-4881
0-3010
0-1397

0-2
0-3

0-4
0-5

1-0
1-5

0-1761

2-0

0-3010
0-3979

2-5
3-0

0-4771

4-0

0-6021
0-6990

5-0

6-0
8-0

c/a

-0-2305

008

009

006

007

1-5376
1-5052

1-8573

1-4685

1-8203

1-3872

1-7394

1-3010

1-6532

1-9031

1-0902

1-4424

1-6922

1-8861

0-9031

1-2553

1-5052

1-6990

1-8573

0-7417

1-0939

1-3438

1-5376

1-6960

1-8299

0-6021
0-3716

0-9542
0-7238
0-5393
0-3860
0-1412

1-2041

1-3979

1-5563

1-6902

0-9737
0-7891
0-6360
0-3911

1-1675

1-3258

1-4597

0-9830
0-8298
0-5849

1-1413

1-2752

0-9881

0-7432

1-1220
0-8772

100

101

102

103

104

-0-2110

0010

005

1-5646

0-1871
0-0338

0-7782
0-9031

004
I

1-0000

0-2
0-3

-0-0832

0-4

0-1397
0-3010
0-4228

0-5

0-6
0-8

0-5931
0-6990

1-0

0-8403
0-9031
0-9355

1-5

2-0
2-5

1-9458

3-0

1-8062

1-9085

4-0

1-5757

50
60

1-3912

1-6780
1-4935

1-7695
1-5849

1-2381

1-3403

1-4319

8-0

0-9932

1-0954

1-1870

0-9542
0-9737
0-9830
0-9881
0-9933

207

1-0000
1-0000

1-5546

1-0000

1-5315

1-8692

1-0000

1-5059

1-8377

1-0000

1-4517

1-7692

1-0000
1-0000

1-3979

1-6990

1-2840

1-5393

1-0000

1-2041

1-4150

1-6031

1-0000

1-1504

1-3229

1-4870

1-0000

1-1139

1-2553

1-3979

1-0000
1-0000
1-0000

1-0706

1-1674

1-2747

1-0474
1-0338

1-1165

1-1978

1-0850

1-1478

1-0000

1-0195

1-0504

1-0901

1-9294
1-7494

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

4.6.2A (continued)

Bunn Chart

for indexing Tetragonal

Powder Patterns

Tabulated values are 2 log (l/d) + constant


I denotes a reflection in a body-centred lattice
Scale of chart should allow 1-0 table unit = 30 cm or more

c/a

105

106

1-5

107

109

108

1-9235

2-0

1-7634

2-5

1-6345

1-7655

3-0

1-5315

1-6532

1-7634

1-8633

4-0

1-3823

1-4855

1-5824

1-6726

1-9542
1-7563
1-6103

1-9031

1-8820

5-0

1-2840

1-3703

1-4542

1-5344

60

1-2171

1-2892

1-3612

1-4319

8-0

1-1364

1-1870

110

111

112

113

c/a

114

115

116

117

0-2

-0-1139

1-0164

0-3

1-0344

0-5

0-2178
0-4407
0-6021

1-0792

1-5710
1-5563

1-8808

0-6

0-7238

1-1020

1-5404

1-8541

0-8

1-1430

1-5078

1-1761

1-4771

1-7972
1-7404

1-9542

1-5

0-8923
1-0000
1-1413

1-2285

1-4175

1-6184

1-7999

2-0

1-2041

1-2553

1-3802

1-5315

1-6812

1-8195

1-9445

2-5

1-2366

1-2700

1-3571

1-4721

1-5942

1-7137

1-8254

1-9285

1-4314
1-3823

1-6335
1-5254
1-4601

1-7324
1-6020

1-3558

1-5315
1-4508
1-4045

1-8261
1-6780
1-5806

1-3403

1-3763

1-4186

0-4

1-0

1-0561

3-0

1-2553

1-2788

4-0

1-2747

1-2881

5-0

1-2838

1-2926

1-3424
1-3258
1-3174

6-0

1-2891

1-2951

1-3126

208

1-5195

118
I

1-9138
1-7518

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

4.6.2A (continued)

Bunn Chart

for indexing Tetragonal

Powder Patterns

Tabulated values are 2 log (l/d) + constant


denotes a reflection in a body-centred lattice
Scale of chart should allow 1-0 table unit = 30 cm or more
I

cja

200

0-1871

1-0474

0-3

0-5189
0-7417
0-9031
1-0292

1-0961

0-8
1-0
1-5

0-4

206

1-1504
1-2041

1-6021
1-6021

1-9031

1-2538

1-6021

1-8852

1-1934

1-3366

1-6021

1-8481

1-3010

1-3979

1-6021

1-8129

1-4423

1-4881

1-6021

1-7434

1-8821

2-0

1-5052

1-5315

1-6021

1-6990

1-8062

1-9138

2-5

1-5376

1-5546

1-6021

1-6711

1-7524

1-8386

1-9250

3-0

1-5563

1-5682

1-6021

1-6532

1-7160

1-7853

1-8573

4-0

1-5757

1-5825

1-6021

1-6329

1-6745

1-7189

0-5

0-6

c/a

210

211

212

0-2

213

214

215

0-6

0-8

1-2903

1-4084

1-6425

1-8715

1-0

1-3979

1-4771

1-6532

1-8451

1-5

1-5393

1-5763

1-6714

1-7945

1-9235

2-0

1-6021

1-6233

1-6812

1-8573

1-9542

2-5

1-6348

1-6482

1-6868

1-7634
1-7417

1-8141

1-8898

3-0

1-6532

1-6628

1-6902

1-7324

1-7853

1-8451

4-0

1-6726

1-6780

1-6939

1-7190

1-7518

0-4
0-5

1-9294

216

0-2840
0-6158
0-8386
1-0000
1-1217

0-3

207

0-2

205

204

203

202

201

1-0621

1-1240
1-1908

1-6167

1-2553

1-6233

1-9138

1-3136

1-6299

1-8999

209

1-9085

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

4.6.2A (continued)

Bunn Chart

for Construction of

for indexing Tetragonal

Powder Patterns

Tabulated values are 2 log (l/d) + constant


I denotes a reflection in a body-centred lattice
Scale of chart should allow 1-0 table unit = 30 cm or more

c/a

220

221

0-2

222

223

300

301

302

303
I

1-1035

0-4

0-4881
0-8199
1-0428

1-1980
1-2934

1-6582

1-2041

1-3802

1-6812

1-9445

1-2553

1-3229
1-4150

1-6711

0-5

1-6990

1-9542

0-6

1-3259

1-4553

1-7040

1-9413

1-3770

1-4938

1-7262

1-9542

0-8

1-4944

1-5719

1-7451

1-9350

1-5456

1-9542

1-6021

1-6532

1-7782

1-9294

1-6532

1-6151
1-6990

1-7746

1-0

1-8129

1-9542

1-5

1-7434

1-7669

1-8305

1-9195

1-7945

1-8155

1-8728

1-9542

2-0

1-8062

1-8195

1-8573

1-9138

1-8573

1-8692

1-9031

1-9542

2-5

1-8386

1-8472

1-8721

1-9105

1-8898

1-8974

1-9196

1-9542

3-0

1-8573

1-8633

1-8808

1-9085

1-9085

1-9138

1-9294

1-9542

310

320

400

410

330

420

500-430

510

0-3

c/a

0-2

0-5393
0-8711
1-0939

1-1165
1-2203

0-5850
0-9168

0-6990

0-7891

0-8860

0-9830

1-0000

1-0308

1-1209

0-8155
1-1462

0-8403

0-3

1-1721

1-2178

1-3148

1-3318

0-4

1-1397

1-2537

1-3439

1-3701

1-3949

1-4407

1-5432

1-5517

0-5

1-3010

1-4150

1-5052

1-5315

1-5563

1-6021

1-6990

1-7160

0-6

1-4228

1-5411

1-6269

1-6532

1-6780

1-7238

1-8207

1-8378

0-8

1-5913

1-7053

1-6954

1-8218

1-8466

1-8924

1-0

1-6990

1-8129

1-9031

1-9294

1-9542

1-9542

440

530

600

610

540

630

1-1871

1-1978

1-5189

1-2382
1-5700

1-7417

1-5296
1-7525

1-9031

1-9138

1-5

1-8403

2-0

1-9031

2-5

1-9355

3-0

1-9542

c/a

520

0-2

1-0474

1-0902

1-1165

1-1413

0-3

1-3792

1-4219

1-4483

1-4731

0-4

1-6021

1-6448

1-6711

0-5

1-7634

1-8062

1-8325

1-6960
1-8573

0-6

1-8852

1-9279

1-9543

210

620
I

1-1532
1-4850
1-7079
1-8692

1-7929
1-9542

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

4.6.2A (continued)

Bunn Chart

for indexing Tetragonal

Powder Patterns

Tabulated values are 2 log (l/d) + constant


denotes a reflection in a body-centred lattice
Scale of chart should allow 1-0 table unit = 30 cm or more
I

311

321

401

411

331

421

c/a

501^31

511

1-1291

1-1648

1-1978

1-2082

1-2185

1-2499

0-3

1-2413

1-2991

1-3499

1-3657

1-3808

1-4098

1-4744

1-4863

0-4

1-3505

1-4241

1-4870

1-5061

1-5244

1-5588

1-6345

1-6481

0-5

1-4472

1-5315

1-6021

1-6233

1-6435

1-6812

1-7634

1-7782

0-6

1-5292

1-6208

1-6964

1-7189

1-7404

1-7803

1-8665

1-8818

0-8

1-6544

1-7546

1-8359

1-8600

1-8828

1-9250

1-0

1-7404

1-8451

1-9294

1-9542

441

531

601

611

621

502-432

512

0-2

1-5

1-8592

2-0

1-9138

2-5

1-9424

c/a

521

0-3

1-5200

1-5514

0-4

1-6868

1-7223

1-7417

1-7655

1-7756

0-5

1-8195

1-8573

1-8808

1-9031

1-9138

1-9445

0-6

1-9249

322

402

412

332

422

c/a

312

0-4

1-6837

1-7194

0-5
0-6

1-7160
1-7473

1-7634
1-8050

1-7524
1-8062
1-8559

0-8

1-8022

1-8758

1-9387

1-0

1-8451

1-9294

1-5

1-9114

2-0

1-9445

1-7629
1-8295
1-8716

211

1-7731

1-7929

1-8325

1-8573

1-8868

1-9157

1-9138

1-9243

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

Bunn Chart

4.6.2B

for indexing

Hexagonal Powder Patterns

Tabulated values are 2 log (l/d) + constant


a reflection in a rhombohedral lattice (h+k+l=3n)
Scale of chart should allow 1 -0 table unit = 30 cm or more

R denotes

00-1
c/a

log (c/a)

0-2

0-6

-0-6990
-0-5229
-0-3979
-0-3010
-0-2218

0-9774
0-9508
0-9160
0-8751
0-8297

0-8

-0-0969

0-3

0-4
0-5

1-5

0-1761

2-0

0-3010

2-5

0-3979

-0-1140

1-8293

1-7840

1-3341

1-6863

1-9362

1-2341

1-5863

1-8361

1-0000

1-3522

1-6021

1-7959

1-9542

0-8004
0-6320

1-1526

1-4023

1-5963

1-7547

1-8885

0-9842

1-2341

1-4279

1-5863

1-7202
1-5762

0-4881

0-2531

5-0

0-6990
0-7782
0-9031

0-0663

-0-0882

00-9

00-10

0-8403
0-6052
0-4185
0-2640
0-0178

00-11

0-3

0-4
0-5
0-6

0-8
1-0
1-5

2-0

1-8361

1-9384

3-0

1-6922

1-7945

1-8861

4-0

1-4572

1-5595

1-6510

1-7381

5-0

1-2705

1-3727

1-4643

1-5471

8-0

1-2840

1-4423

1-0489

1-2073

1-3412

0-6684
0-5139
0-2676

0-8622
0-7077

1-0206

1-1545

0-8660
0-6198

0-9999
0-7537

10-0

10-1

10-2

10-3

R(01-2)

0-2956
0-0299
0-2450
0-3979
0-5110

0-2

6-0

1-0901

0-8551

2-5

1-1159

0-8697

1-2182
0-9720

00-7

1-4771

0-4771

00-8

00-6

1-4318

0-6021

c/a

00-5

1-5181

3-0

8-0

00-4

1-5528

4-0
6-0

00-3

0-7320
0-6320
0-3979
0-1984
0-0299

1-0

00-2

1-3097

1-3925

1-0635

1-1463

212

0-4614

1-0000
1-0000

1-5657

1-0000

1-5406

1-0000

1-5119

1-8451

1-0000

1-4810

1-8065

0-6632
0-7570
0-8751
0-9254
0-9508

1-0000

1-4181

1-7256

1-0000

1-3591

1-6463

1-0000

1-2430

1-4771

10000

1-1684

1-3547

1-0000

1-1211

1-2688

0-9652
0-9801
0-9872
0-9911
0-9950

1-0000

1-0902

1-2083

1-0000

1-0547

1-1390

1-0000

1-0364

1-0910

1-0000
1-0000

1-0258

1-0657
1-0384

1-0148

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

c/a

10-5

R(01-5)

1-9587

1-0

1-8709

Bunn Chart

for indexing

Hexagonal Powder Patterns

Tabulated values are 2 log (l/d) + constant


denotes a reflection in a rhombohedral lattice (-h+k+l=3n)
Scale of chart should allow 1-0 table unit = 30 cm or more

10-4

0-8

4.6.2B {continued)

10-6

10-7

10-8

R(01-8)

10-9

10-10

11-8

1-5

1-6767

1-8451

2-0

1-5274

1-6803

1-8147

1-9334

2-5

1-4162

1-5528

1-6767

1-7883

1-8893

3-0

1-3332

1-4542

1-5673

1-6714

1-7669

1-8545

1-9353

1-8861

1-4982

1-5821

1-6610

1-7350

1-7582

1-5224
1-4203

1-5892

11-5

11-6

4-0

1-2231

1-3169

1-4094

5-0

1-1574

1-2302

1-3052

1-3799

1-4525

6-0

1-1160

1-2966

1-3590

1-0695

1-1730
1-1064

1-2340

8-0

1-1477

1-1918

1-2380

11-0

11-1

11-2

11-3

11-4

c/a

0-2

0-6

0-1816
0-5071
0-7222
0-8751
0-9881

0-8
1-0

1-4800

1-0419
1-0843

1-5903

1-1309

1-5825

1-1761

1-5740

1-8751

1-2171

1-5654

1-8485

1-1403

1-2835

1-5489

1-7950

1-2341

1-3310

1-5351

1-3522

1-3979

1-5119

1-7460
1-6532

1-9331

1-5

2-0

1-4025

1-4288

1-4995

1-5963

1-7035

1-9294
1-8111

1-9144

2-5

1-4279

1-4449

1-4923

1-5614

1-6427

1-7289

1-8153

0-3

0-4
0-5

11-7

1-7959

1-8992

3-0

1-4423

1-4542

1-4881

1-5393

1-6021

1-6714

1-7434

1-8155

4-0

1-4772

1-4640

1-4836

1-5143

1-5542

1-6004

1-6510

1-7041

5-0

1-4643

1-4686

1-4813

1-5612

1-5978

1-6375

1-4682

1-4712

1-4800

1-5017
1-4945

1-5287

6-0

213

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

c/a

0-2

20-0

4.6.2B (continued)

Bunn Chart

for indexing

Hexagonal Powder Patterns

Tabulated values are 2 log (l/d) + constant


denotes a reflection in a rhombohedral lattice (-h+k+l=3n)
Scale of chart should allow 1*0 table unit = 30 cm or more

20-1

20-2

R(02-l)

20-3

0-3065
0-6319

1-0614

0-3

1-1211

1-6021

0-4

0-8471

1-1840

1-6021

0-5

1-0000

1-2430

1-6021

0-6

1-1130

1-2951

1-6021

0-8

1-2652
1-3590

1-3768

1-6021

1-8259

1-0

1-4337

1-6021

1-7884

20-4

20-5

R(02-4)

20-6

20-7

R(02-7)

1-8893
1-8680

1-5

1-4771

1-5119

1-6021

1-7202

2-0

1-5274

1-5473

1-6021

1-6803

1-7704

1-8642

2-5

1-5528

1-5657

1-6021

1-6566

1-7231

1-7959

1-8709

1-8451

3-0

1-5623

1-5763

1-6021

1-6419

1-6922

1-7494

1-8103

1-8780

4-0

1-5822

1-5872

1-6021

1-6257

1-6568

1-6937

1-7350

1-7792

5*0

1-5892

1-5925

1-6021

1-6176

1-6384

c/a

21-0

21-1

21-2

21-3

21-4

30-0

30-1

R(12-2)

1-3128

1-6356
1-6559

1-3979

1-6767

1-9294

1-3561

1-4692

1-6966

1-9218

0-6587
0-9842
1-1993
1-3522
1-4652

0-8

1-5083

1-5755

1-7309

1-9074

1-6174

1-0

1-6021

1-6463

1-7569

1-8953

1-7112

1-5

1-7202

1-7404

1-7959

1-8751

2-0

1-7705

1-7819

1-8147

2-5

1-7959

1-8033

1-8247

0-2

1-1152

0-5

0-5495
0-8751
1-0902
1-2430

0-6

0-3

0-4

1-2156

30-2

1-1477

1-3814
1-4771
1-5556

1-6886

1-7995
1-8893

1-2688
1-7202
1-7499

1-9661

1-8293

1-6706
1-7460
1-8451

1-8642

1-9254

1-8796

1-8885

1-9144

1-8582

1-9011

1-9050

1-9107

1-9276

1-9195

1-9235

1-9353

3-0

1-8103

1-8221

1-8305

1-8545

1-8861

4-0

1-8252

1-8281

1-8367

1-8506

1-8694

214

1-8362

4.6.

RANDOM-ORIENTATION METHODS

TABLE
Data

for Construction of

4.6.2B (continued)

Bunn Chart

for indexing

Hexagonal Powder Patterns

Tabulated values are 2 log (\jd) + constant


a reflection in a rhombohedral lattice (-h+k+l=3n)
Scale of chart should allow 1-0 table unit = 30 cm or more

R denotes

cja

30-0

22-0

31-0

40-0

32-0

41-0

R
1-1024

1-1359

1-3522

1-4279

1-4613

1-5673

1-6430

1-6765

1-7202

1-7959

1-8293

1-8332

1-9089

1-9423

0-6

1-9542

1-5902

1-6249

1-7151

0-8

1-9542

1-7423

1-7771

1-8673

1-9419

1-0

1-9542

1-8361

1-8709

1-5

1-9542
1-9542

1-9542

2-0
2-5

1-9542

3-0

1-9542

cja

42-0

43-0

52-0

61-0

0-7836
1-1091

0-8184
1-1439

0-9085

0-3

0-4

1-3243

1-3591

0-5

1-4771

1-5119

1-4492
1-6021

60-0

1-2341

R
0-2

1-1516

1-1958

1-2607

1-2726

1-2955

1-3379

0-3

1-4771

1-5213

1-5863

1-6210

1-6634

0-4

1-6923

1-7364

1-8014

1-5982
1-8133

0-5

1-8451

1-8893

1-9542

c/a

22-1

31-1

40-1

32-1

R(13-l)

1-8361

41-1

50-1

33-1

R(05-l)

0-2

1-1923

1-2062

1-2454

1-2813

1-3037

1-3454

1-3648

0-3

1-3382

1-3590

1-4162

1-4666

1-4973

1-5528

1-5782

0-4

1-4675

1-4927

1-5608

1-6548

1-7176

1-7460

0-5

1-5740

1-6021

1-6767

1-6196
1-7404

1-7782

1-8451

1-8751

0-6

1-6597

1-6895

1-7682

1-8349

1-8743

1-9437

1-8980

31-2

40-2

0-8

1-7828

1-8146

1-0

1-8625

1-8953

42-1

51-1

R(24-l)

c/a

22-2

0-2

1-3743

1-4012

0-3

1-5902

1-6247

0-4

1-7595

1-7976

1-6864
1-7329

1-7468

0-5

1-8893

1-9294

1-7782

1-7959

0-6

1-8192

1-8400

0-8

1-8855

1-9108

1-0

1-9331

215

32-2

41-2

R(23-2)

1-7860
1-8451
1-8972

33-0

1-0266

0-9832
1-3087
1-5246
1-6767
1-7897

0-2

51-0

50-0

1-8220
1-8893
1-9476

1-8444
1-9165

Precision

4.7.

Measurement of Lattice Parameters of Polycrystalline Specimens


By W. Parrish and A.

4.7.1. Introduction

The

dealing

is

tage of extending the

method

mono-

and trichmc substances (see Buerger [3],


Farquhar and Lipson [53], and Weisz, Cochran and

clinic

Cole

The film methods have been so extensively studied


and the techniques are now so well known that lattice
parameters can be measured with moderate precision
(0-02-0-1%) in routine fashion. The highest credible

o.ioo

z
z
o
UJ
a.

A20*

).I0
-

0.040

0.05
-

0.030

\0.025
-

\0.0I0

0.020
-

\^

\j >.00S?

0.010

^\-

0.000

20

40

60

80

is

100

120

140

160

ISO

20

Percentage precision of d (spacing measurement) as a function of reflection angles for various


errors A26. (\Ad\jd=cotd\Ae\.)
Fig. 4.7.1.

In all methods the highest accuracy is normally


obtained from lines with the largest reflection angles.
The reason for this can be seen by differentiating the

Bragg equation, which gives the well-known relation


\Ad\/d= cot 6\Ad\

....(1)

Fig. 4.7.1 shows the percentage error of the ^-spacing


measurement as a function of reflection angle for

various values of AO. This is the minimum error caused


by the limited accuracy with which the reflection angle
can be measured. In, practice there are usually several

measurements may
choose the most convenient
equipment which is known to give measurements of
the accuracy required for the problem; (2) use the
most careful experimental technique for instrument
alignment, specimen preparation, temperature control,
etc., consistent with the time available and the requirements of the problem (3) wherever possible, use the
strategy in precision

sources of systematic errors inherent in the method


and equipment which further decrease the accuracy.

(1)

4.7.2.

Photographic Methods

three commonest methods for the photographic


determination of lattice parameters are based on the
use of the cylindrical Debye-Scherrer camera, the
symmetrical back-reflection focusing camera, and the
back-reflection flat-plate camera. The principal systematic errors inherent in each procedure are described

The

lines occurring at the higher reflection angles, give


select the

final result.

and

0.060

0.050

the mathematical corrections with confidence in the

greatest weight,

0.070

most careful experimental techniques (Straumanis


[74]) or making mathematical corrections of the experimental data (Cohen [49]). Clearly both approaches
must be combined for measurements of the highest
accuracy; even in problems requiring only moderate
accuracy, reasonably good equipment and careful
experimental methods are required in order to apply

them the

\\

0.080

required to estimate the ultimate accuracy.


There are many factors which contribute to the
precision of lattice-parameter measurements, and the
methods chosen will depend on the accuracy required
for any given problem. There is much discussion in
the literature regarding the relative merits of using the

The general

In principle, the newly developed


counter diffractometer should give precision greater

be outlined as follows:

0.090

[81]).

than the film methods, but further experience

accuracies reported are usually of the order of 1 part


in 50,000 (0-002%), although occasionally there are
reports of even higher precision (e.g. Straumanis [74],

Weyerer

would be

lattice parameters are


to a high degree of accuracy, in order to check
the reliability of the chosen procedure.

[80]).

It

make some measurements

on a few substances whose

and has the advan-

to orthorhombic,

with the systematic errors.

known

practically identical except that

single-crystal goniometers are used,

Wilson

C.

desirable, of course, first to

measurement of lattice parameters by


photographic methods has been extensively described
by Straumanis and levins [73], Azaroff and Buerger [1],
Klug and Alexander [11] (Chapter 8), and Edmunds,
Lipson and Steeple [51]. These books should be read
for many of the details and additional literature
references which cannot be given here. This review
deals with the methods used for powder and other
polycrystalline specimens and hence is useful mainly
for substances of higher symmetry. The application
precision

to single crystals

J.

X-ray wave-

lengths so that at least one line occurs at 20>15O;


(4) apply a graphical or mathematical procedure for

later.

216

PRECISION MEASUREMENT OF LATTICE PARAMETERS OF POLYCRYSTALLINE SPECIMENS

4.7.

Debye-Scherrer Method

4.7.2.1.

may be

by use of a

to the way of mounting the film in the

by reference
camera according

method of van Arkel (ends of

film in the front-

This method
to the

further subdivided

reflection region), Bradley- Jay (ends of film in back-

Straumanis (ends of film around


For cameras of the same diameter the three
mountings lead to approximately equal accuracy of

reflection region), or

90 20).

specimen.
Divergence of the primary

lattice-parameter determination.

due to proIn all film methods


cessing and ageing is so large that corrections must
be made for this factor, and it is usually handled by
one of the following procedures, which assume the
shrinkage to be uniform along the entire film.
the film shrinkage

(a)

The Straumanis

film

effective

of the primary beam, or the specimen diameter if the


determining the divergence. Divergence of the beam in the plane parallel to the specimen
axis (axial or "vertical" divergence!) shifts the back-

latter is the factor

mounting has the great advan-

camera diameter.

If there are

lines in the back-reflection region, the

Wilson

reflection lines to higher angles

no
[84]

veniently long strips of film.

The van Arkel and Bradley- Jay

film

mountings

require that the distance between the reference

known by a previous
independent mechanical or optical measurement.
knife-edges be accurately

(c)

Hagg

[54]

has proposed that a complete scale be

front-reflection

measuring the position of a diffraction line, the particular characteristic of the line to be measured must
be chosen consistently to minimize subjective errors.
It is well known that different observers may choose

printed on the film prior to development.


(d)

and

lower angles (Lipson and Wilson [58], Eastabrook [50]). Unlike most of the other errors, this error
Fortunately the
is not eliminated by extrapolation.
error is normally very small and may be minimized by
decreasing the aperture of the primary beam in the
plane of the specimen axis.
Although by using careful experimental technique
the width of the reflection can be kept small, there is
an unavoidable broadening of the lines in the backreflection region due to the finite spread of waveThus, in
lengths in the characteristic radiation.

lines to

modification of the Straumanis film mounting may


be used. For large cameras (diameter >12 cm.)
the Straumanis film mounting requires incon-

(b)

beam in the plane perpen-

dicular to the specimen axis shifts the lines toward


higher angles. The error decreases with increasing 26.
It can be minimized by reducing the angular aperture

tage of permitting direct measurement of each film


in order to obtain the corrections for film shrinkage

and

carefully centred, highly absorbing cylindri-

specimen of diameter approximately the same as


that of the primary X-ray beam emitted in this direction at the centre of the camera. If the line profiles of
the same powder ring on both sides of the direct beam
are not identical, the specimen and film axes are not
coincident. The error should be minimized by accurate camera construction and careful centring of the
cal

Use of a standard substance mixed with the speci(see Bacon [47] and Andrews [46]). Data for

men

the calculation of reflection angles of standard

different points as the position of the line (see for

such as Al and Si, for several commonly used radiations will be listed in Vol. Ill of
specimens,

example Ekstein and Siegel


observer

the International Tables.

same

Absorption in the specimen modifies the line profile


and shifts the lines towards higher 20. This error
decreases with increasing 20, and there is a nearly
linear relation between line displacement and \-n-6
for the larger reflection angles. It is one of the commonest sources of systematic error and may be reduced
by using a smaller-diameter specimen and/or diluting
the specimen with a weakly absorbing non-crystalline

[52]),

and the same

may

film.

inadvertently use different points on the


The differences between the centre of
.

blackening, the centre of intensity (centre of gravity)


and the peak intensity are appreciable for precision
work. It is difficult to give specific rules for determin-

ing the position of a line on a film (see [70]), but this


problem is simpler in diffractometer recordings because
the entire line profile is available (cf. 4.7.3). For effects
of dispersion and of the Lorentz-polarization factor
see [70].

substance.

The systematic errors of greatest practical importance are listed in Table 4.7.2.1. It will be noticed that
to a first approximation all these errors (except knifeedge calibration and axial divergence) vary as [\tt 6] 2
By plotting the apparent value of the lattice parameter
against the function appropriate for the experimental

specimen rotation axis is not exactly coincident with the film axis and is displaced parallel to the
primary beam, the lines will be shifted from their
correct position toward higher or lower angles, depending on the direction of this displacement. The
error decreases with increasing 26. Jf the displacement
is perpendicular to the primary beam it may lead to an
incorrect determination of the effective camera diameter in the Straumanis method. Displacement in
intermediate directions leads to errors combining these
two effects. The camera may be tested for the displacement error (except parallel to the primary beam)
If the

t Some cameras and diffractometer goniometers are arranged


for horizontal operation and others for vertical operation. Thus
the term "vertical" divergence is confusing because it may
actually be "horizontal," depending on the arrangement of the
instrument. The term "axial" divergence is used instead to refer
to the divergence parallel to the axis of specimen rotation
regardless of whether the camera or goniometer is horizontal or
vertical.

217

PRECISION MEASUREMENT OF LATTICE PARAMETERS OF POLYCRYSTALLINE SPECIMENS

4.7.

TABLE

4.7.2.1

Systematic Errors in the Debye-Scherrer Method

Source of error

Effect

Variations of terror

on0f

with0

(kir-d) cot 9

Film shrinkage

Remarks
Affects

only

van

Arkel

film

mounting without low-angle


knife edges.

High-angle knife-edge calibration

or

only Bradley-Jay film


mounting. Not eliminated by
extrapolation. Requires accurate

9 cot 9

Affects

calibration.

Specimen absorption

cos 9 cot 9 or cos 2 9/29

Minimized by reducing specimen


diameter and/or by dilution.

Specimen displacement
(a) toward entrance port
(b) toward exit port

cos 2 9

Minimized by accurate camera


construction and careful centring

cos 2 9

(c)

Beam

-0

sideways
divergence

(a)

1 specimen axis

(b)

||

specimen axis

Dispersion

cos 9 cot 6 or cos 2 0/20

polation to 0=|t7.

See Pike and Wilson

Important at high angles only.

2d,

2\sin0
found to give good

plots

down

results in practice

with linear

and has some

eliminated

20.

finally the film is measured with a precision device.


Straumanis claims that systematic errors are eliminated
by the careful experimental technique and he does not
use an extrapolation method. However, even when all
these precautions are taken, there are probably some
systematic errors remaining. For example, it is not
possible to obtain good reflections from highly absorbing materials which have been diluted to the point
where the absorption error is negligible. The importance of careful experimental procedures is that the
systematic and random errors are reduced and there is
greater confidence in the measurements.

....(2)

to small values of 9

Not

by extrapolation.

and

linear extra-

cos 2 9 \
9

illuminated.

[70].

- = toward lower

The function
l/ cos 2

Decrease collimator aperture


or specimen diameter.
Decrease length of specimen

(b)

+ = toward higher

on

(a)

Complex. See equation (11) of


Lipson and Wilson [58] and
Eastabrook [50].

error expected to be largest, the remaining systematic


errors will be effectively reduced

is

of specimen.

theoreti-

and Sinclair [75]). Values of


this function calculated by Nelson and Riley [59] are
given in Table 4.7.4A. The function cos 2 9 is also useful,
and values may be obtained from Table 4.7.4B.
The importance of careful experimental technique
has been stressed by Straumanis [73] [74]. Film
shrinkage is determined by direct measurement of the
film; careful centring and accurate camera construccal justification (Taylor

4.7.2.2.

Symmetrical Back-reflection Focusing

Method
In this method measurements are more conveniently
expressed in terms of the complement of 9

reduce specimen eccentricity; small-diameter


specimens are used to obtain sharp lines; absorption
errors are reduced by the small-diameter specimen
and dilution when required accurate temperature control is maintained during the exposure; radiation is
chosen to give one or more very-high-angle reflections
tion

4>=\n-d
....(3)
The corrections for film shrinkage are usually done by
means of previously calibrated knife-edges on the low-

angle ends of the film. Some cameras are also equipped


with high-angle knife-edges and a number of equally

218

4.7.

PRECISION MEASUREMENT OF LATTICE PARAMETERS OF POLYCRYSTALLINE SPECIMENS

spaced notches on the circumference of the camera to


certain that differential film shrinkage has not
taken place. Standard substances mixed with the specimen are sometimes used for calibration. Errors due to
penetration of the beam into low-absorbing specimens
may be minimized by the use of very thin samples,
longer wavelengths, or both. Care must be exercised
in specimen preparation to make certain the specimen
has the correct curvature and that its front surface lies
on the same circle as the front surface of the film.
Divergence of the primary beam in the plane normal
to the camera diameter (axial divergence) should be
kept small, since errors due to shifts of lines from
this cause increase with decreasing
Good camera
construction is required to minimize errors due to
displacement of the entrance slit from the focusing

to obtain parallelism of the knife-edges, to


ensure good contact of the film round the focusingcircle and to reduce errors from similar factors.

circle,

make

Double-coated film gives images on the two sides which


coincide. The back image should therefore be
stripped or its development prevented, for example by
an adhesive strip which is removed prior to fixing [64].
Single-coated film is more convenient but is usually
slower and not easy to obtain.
The systematic errors are listed in Table 4.7.2.2. To
a first approximation all the errors listed (except
2
axial divergence) vary as
and tan
appears to
be the most acceptable extrapolation function. A
linear plot is used for all lines with <<30. Values of
tan $ are given in Table 4.7.4C. (See also Saini [72],
Jette and Foote [56], and Cohen [49].)

do not

<f>

cf>.

<f>

<f>

</>

TABLE

4.7.2.2

Systematic Errors in the Symmetrical Back-reflection Focusing Method

Source of error

Effect

on

Variations of terror with

</>f

Film shrinkage

Low-angle knife-edge calibration

or

(b)

Beam

Outside true circumference


Inside true circumference

divergence in plane l to camera diameter

+=toward

larger

<f>,

-=toward

TABLE

smaller

<f>.

<f>

tan<

tan 2

Specimen displacement
(a)

tan<

Specimen transparency

(f>

<f>

<

tan

2</>

tan

<f>

tan

2<f>

tan

<f>

(<f>=in-d.)

4.7.2.3

Corrections to Measurements with Flat-plate Back-reflection

Source of error

Cameraf

Correction

Film shrinkage

Use low-angle knife-edges or other ^fiducial marks.

Specimen-to-film distance

Use accurate mechanical gauge or calibrating substance.

Specimen transparency

Decrease D by 2 tan 2<f>/fx(l + sec


specimen or longer wavelength.

Inclination of incident

beam

to specimen

normal

2<f>),

or

use

Construct camera so that inclination of central ray


than 0-1.

less

Beam

divergence

D= measured ring

Limit to small values or reduce

diameter, 4>=\tt-Q,

thin

p = linear absorption

219

coefficient,

D by D tan 2 a.

a = semi-angle of divergence.

is

4.7.

4.7.2.3.

PRECISION MEASUREMENT OF LATTICE PARAMETERS OF POLYCRYS ALLINE SPECIMENS


1

Flat-plate Back-reflection Method

different Bragg angles. The zero-angle calibration is


done with a knife-edge (Tournarie [78]) or pinhole
(Parrish and Lowitzsch [63]) placed in the specimen
holder and scanning the direct beam, preferably at
small angular steps. The accuracy may be as great as
0-001 26. The techniques of using Geiger, proportional and scintillation counters have been reviewed
recently, with emphasis on linearity, efficiency, pulseamplitude discrimination, counting statistics and

The small number of lines recorded by a flat-plate


camera ordinarily makes extrapolation techniques impractical. If accurate lattice parameters are required by
this

method, accurate instrument construction and care-

ful calibration are required.

are listed in Table 4.7.2.3.

The principal corrections


The corrections can be

minimized by coating the surface of the specimen with a

(~O002 cm thick) of a calibrating substance


such as aluminium or silver and measuring one ring from
the standard and one from the substance under investigation. The angle
is then found from the relation
thin film

related topics [65, 66].

The

is obtained when the specimen


curved in the form of a section of a cylindrical surface to fit the focusing circle. The radius of the
focusing circle r decreases with increasing Bragg angle
according to the relation

surface

<f>

tan 2<f>=(DID c ) tan

2<\> c

(4)

where D c and c refer to the calibrating substance.


For best results the standard should be chosen so that
D c is nearly equal to but slightly greater than D. In
calculating c allowance must be made for the variation of dc with temperature. The double coating of the
film again leads to displaced images, and this error
should be eliminated, as mentioned in the previous
section. Great care must be taken to prevent buckling
of the film. (See also Thomas [77] and Edmunds,
Lipson and Steeple [51].)
</>

best focusing
is

r=R/2

sin

(5)

where R is the radius of the goniometer. Hence the


specimen would have to be prepared in a flexible
mount whose curvature could be accurately and continually varied in synchronism with the movement of
the receiving slit. This is difficult to do in practice, and
flat specimens are normally employed.

</>

Method
The following description of this relatively new
method applies to focusing instruments employing

4.7.3. Counter-diffractometer

counter-tube detectors, such as Geiger, proportional


or scintillation counters (Parrish and Hamacher [60]).
At the time of writing very little has been published on
the application of the method to precision lattice-

parameter measurements, and

it

is

likely that this

survey will require some modifications during the next


decade. The possible major sources of errors are
reviewed below and listed in Table 4.7.3. These
generally have their origin in the geometrical aberrations caused

by limitations of the practical X-ray optical

system, improper specimen preparation, imperfections


in the goniometer, its alignment

and

calibration,

and

accuracy of the intensity measurements.


The precise alignment of the counter diffractometer
can be made with simple mechanical devices (Parrish
and Lowitzsch [63]). This is important not only to
obtain the highest intensity and best resolution but
also to minimize errors due to geometrical aberrations caused by several possible small misalignments,
such as inequality of source-specimen and specimenreceiving- slit distances, small errors in the counter
tube (20)
specimen (0) setting, commonly called the
2 1 setting; and so on.
These aberrations are further minimized by setting the
centre of gravity of the primary beam (rather than the
geometrical middle of the irradiated specimen length)
on the goniometer axis of rotation. This reduces
residual misalignment errors and profile distortions
due to non-uniform intensity of the primary beam and
variations in the length of specimen irradiated at
limijted

87.70

88.50

88.00

20'

specimen aberration shown by change


of intensity (I) distribution. Profiles replotted from
step-scan recording at 0-01 2d steps, probable error
0-8% (6400 counts), angular aperture 2a=l (darker
line), 2a =4 (lighter line) and normalized for equal
Fig. 4.7.3(1). Flat

peak intensity of Ka x Silicon powder specimen (422),


CuKa, two sets of parallel slits each with angular
aperture 4 35', receiving slit 0-05 26, R=\l cm.
.

220

PRECISION MEASUREMENT OF LATTICE PARAMETERS OF POLYCRYST ALLINE SPECIMENS

4.7.

c
o o

s-l

4>
-t->

H->

C
4>
O

T3
o3

O
co

E 'x
J
d c
bjj
o
o3
E

t*
l-H

N Oh
s o
c

<D

l
60

"<3

03

X
S-H

7i

<~"3
S

H->

e
6

4>

4>
03

6
a
co
o
4)
3 o

.S

03

<^*

03

5e
4)

a
fci

03
v.

3
O
o
03
4)

'3

4)

4)

|5

4)

13
_o
C
-t->

4>

Oh

d a
O 4)
O 00

4)

Oh

rr,

a,
03

03
oo
4)

43 S

3
c3

* u

<N

Oh0_
03

j3

03

ffiHH J2

OO

_
3

IO aco

6
co

60
*i

J3

03

co

C
4)

2
co
*-!

C
4)

(N
J3

co

gC!
03

4>

N
-

co

P
.3
c

o ^ O
O
4)
O O rj

-3

X3

O D

03
+->

<T>

oo
4>

X^

03

03

fc
4)

co
<D

4)
(H
03

h->

dod
60

fe

<l>

"o

4)

CO

(->

4)

Oh

s-

2
03

4>

*o3

X>

'3

lo

is

4)

N
O n

4)

(N

03

60

X)

T)

4)

4)

03

'

O
3 s

60

->

T3

>> 60
CO

X>

c
"3

T3

o
4)

>>
4>

4)

co

4)

"3

4>

o
VH

03

X>
o3

4>

4-j

-o

"C

'2

o3
4>
03

X>

60

<L>

03

H>

03
i-

4>

4=
60

<u

N
O
co O
XT' 3
4)
03 -"

4>

03

'"

Z>

Ch

Oh
V-,

a6

T3

O >
X- O
o

03

4)

60
03

t3

S-h

2
Oh
fc

<L)

H-J

CO

o
o3
CO

o3

c
o

>

U
O

03

o
o

C
O

CO

"60

c
03

o
OS

i2
I

H->

X
^H

o
OS
o

Oh

rt

Sco
4)

'to

u|

4>

o3

O
3 O g

Mx

ts

Qi
<N

03

su ^bo

JS
^^^
4)

-M

r*

c
o3

c
os

03

<r>

CO

o
o
e O
tr>
13

S
o3

ON

O
o

OS

c3

<^
4)
03

c
4)

60
4>

60

c
3
o
00

o
c

^4>

4>
t.

'feb

c3

Oh

03

4)

60
!
4>

>

*o

CO

03
!-

Mh

221

a
X

<

60

4)

-o

03

Oh

4>

CO

5
C
a
E
a

N
c
4>

o
T3

03
t.
4>

4>

O
o

4)

4)

Oh
00

03

C*

'~

xl

?p

43

H->

o3

O
C

H-l

"T3

pj

+->

03

t-i

^> o

12 T3

O O

3
g
O *-* o3 o3 <u co
O
O 4) S
6 Oh b
4)
S 8
co C -jig
co

03

C C o -a

o3 CJ
^
^ o T3O 4>O3 Oh
60
CI
4> T3
c3
X 4) o
<ti

4)

4)

60 -^

60
*o .S

^
4)

Oh

PRECISION MEASUREMENT OF LATTICE PARAMETERS OF POLYCRYSTALLINE SPECIMENS

4.7.

The use of a

specimen gives

flat

rise to

small geo-

metrical aberrations which broaden the line profile

asymmetrically and

shift the position

to smaller angles, as

shown in

of the reflection

Fig. 4.7.3(1). In addition,

penetration of the primary beam into specimens of


low absorption and reflections from below the surface
(transparency error) produce similar aberrations.

Wilson

falling to zero at 0

and 1 80 29, and is another source


of systematic error. It should be noted that high
specimen absorption is usually the source of largest
error in the Debye-Scherrer method, whereas low
specimen absorption may cause major aberrations in
the focusing methods.

has developed the following expression for

[85]

the shift of the centre of gravity (c.g.)f of the diffraction maximum to smaller angles (expressed in 20

L2

A29

20

sin

12R 2

(e.g., rad.)

sin 29

0.060-

two aberrations

radians) due to these

/jT=25\

It cos

i?[exp(2^csc0)-l]

2/ztf

0.050-

....(6)

where

is

the length of specimen illuminated (L

=2<xR/sin 9, 2a is the full angular aperture of the


primary beam in the plane of Bragg focusing), n the
linear absorption coefficient and t the specimen thickness. The first term, due to the flat specimen, is plotted
in Fig. 4.7.3(2) for various values of 2a, R= 17 cm, with
A 29 expressed in degrees. The shift increases with 2a
and falls to zero at 180'29, giving rise to a systematic
error. The parabola is for the case L=2 cm for all
0's (2a increasing with 9).

A20

50

0.030-

0.020100
150

250
0.070

wffi
Ittoo

\2a=5

\4

0.000

=
i

7^mr^

30
0.060

20
3>
-

Fig. 4.7.3(3). Shift of centre of gravity

\l_=2cm.

transparency aberration (sin 29/2/jlR


various values of fx.

0.050

due to specimen-

i?=17cm)

for

0.040

A 20

The effects of these aberrations on the peak position


more difficult to derive, and Wilson [85] gives a

are

solution which

0.030

is

probably satisfactory for the smaller


The shift of the peak to smaller

angles O<20<4O.
\

20 expressed in radians is given by the smallest value


of the three expressions

1/

0.020

=L 2 sin 29J4R 2

\\

'

ZI20
(Peak, rad.)

0.010

Ao.5

\v\
0.000

'

60

30

90

120

150

=0-428

=2? cos

sin 26/
0/7?

(a)

pR

(b)

(7)

(c)

where the symbols have the same meaning as above.


In most practical cases expression (lb) is dominant.
For example, at 20=20, L=2cm, )u=100, ?=0-l cm,
the shifts in degrees 20 are 0-068, 0-005 and 0-664