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VOLUME
II
INTERNATIONAL TABLES
FOR
XRAY CRYSTALLOGRAPHY
INTERNATIONAL TABLES
FOR
XRAY CRYSTALLOGRAPHY
A*
INTERNATIONAL TABLES
FOR
XRAY CRYSTALLOGRAPHY
SYMMETRY GROUPS
VOL. II. MATHEMATICAL TABLES
VOL. III. PHYSICAL AND CHEMICAL TABLES
VOL. IV. REVISED AND SUPPLEMENTARY TABLES
VOL.
I.
Published for
Set
in
'Monotype' Times
Made and
at
New Roman
1st edition
corrections
1959
1967
1972
\T^\
> YS
INTERNATIONAL TABLES
FOR
XRAY 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
Gerard D. Rieck
Great Britain
U.S.A,
Great Britain
The Netherlands
The
publication of
Volume
from
made
UNESCO
the present
made
Editorial
Commission wishes
CONTENTS
PAGE
1.
2.
Introduction
(John Kasper)
1.1.
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
....
2.1.8.1. Definitions
9
9
10
11
11
11
2.1.8.2.
Basic Operations
2.1 8.3.
2.1.8.4.
7
7
7
7
8
..
11
12
12
Example
12
13
2.1.8.7.
2.1.9.1.
2.1.9.2.
Nonhomogeneous Systems
Homogeneous Systems
....
14
15
15
15
16
16
16
16
17
17
unique nonzero)
Table 2.L9.3B. Solution of Linear Simultaneous Equations (Variables underdetermined)
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.
18
19
19
20
21
21
22
22
vn
CONTENTS
2.1.
PAGE
Algebra (continued)
23
23
24
24
24
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 Coordinates and Vector Distances for the Space Group P2 X2>
2.1.12.4.
2.2.
2.2.1.3.
2.2.2.
Plane Trigonometry
Notation
2.2.2.1.
Trigonometry
Notation
..
2.2.3. Spherical
2.2.3.1.
2.2.3.2. Basic
..
Formulae
Polar Triangles
Rightangled 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)
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.
PAGE
2.2.5.1.
The Plane
2.2.5.2.
(Intercept Equation,
Two
Angle between
Planes)
43
2.3. Differential
50
51
51
51
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
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.
Table 2.5.3D.
Some
67
68
69
.
71
71
72
73
73
73
73
..
CONTENTS
2.5.
Table
2. 5.4A.
2.5.4.3.
2.6.1.
W.
J.
..
Cruickshank)
Introduction
General Introduction
Fundamental Rules for Combining Probabilities
Onedimensional Probability Distributions
2.6.1.1.
2.6.1.2.
2.6.2.
2.6.2.1.
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
Onedimensional Distributibns
The Binomial Distribution
2.6.2.6. Characteristic
2.6.3. Particular
2.6.3.1.
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
Multidimensional Distributions
2.6.4.1(a).
2.6.4.1(6).
2.6.4.2.
Sampling Distributions
2.6.5.1. Large Samples
2.6.5.
2.6.5.2.
2.6.5.3.
Sheppard's Corrections
Small Samples
Special References
3.
Crystal Geometry
3.1.
(J.
D. H.
Donnay and
all
Gabrielle
Crystal Systems
Donnay)
..
CONTENTS
3.1.
3.1.5.
all
PAGE
and Reciprocal
Lattices
101
101
102
3.1.6. Relations
3.1.7. Relations
3.1.8.
3.1.8.1.
Direct Sine
Formula
3.1.8.2.
3.1.8.3.
Harmonic Case
3.1.9.
103
104
104
104
104
104
104
3.1.9.1. Introduction
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
3.3.
106
106
106
106
106
106
106
Monoelinic System
As
3.3.13.3.7.
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
3.4.13.4.7.
3.4.7.1.
108
before.
3.4.7.2. Perpendicularity
108
108
3.4.7.3.
108
3.5. Tetragonal
..
Condition
Twinning Condition
System
3.5.13.5.7.
3.5.7.1.
As
109
before.
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 BravaisMiller
4index Symbols hkil, with i=(h+k)
3.5.7.2. Perpendicularity
3.6.13.6.5.
As
109
109
109
110
112
before.
Twinning
3.6.7.1. Twelve Possible Rotations
3.6.7.
XI
Weber
4index symbol
112
113
115
115
115
115
115
CONTENTS
PAGE
3.7.
As
3.7.13.7.7.
.
3.7.7.1.
lattice).
Rhombohedral
116
before.
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
3.8.13.8.5.
Interplanar Angles between any Given Plane and all the Faces of a
119
120
123
Twinning
3.8.7.1. Twentyfour 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
150
150
152
156
3.91.
Diffraction Geometry
(H. T. Evans,
Jr.,
158
and K. Lonsdale)
159
Methods
Main Xray
161
Diffraction Techniques
161
Methods
Laue Method
4.2. Fixedcrystal
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 Frontreflection Laue Patterns to Stereographic or Gnomonic
164
164
164
165
Projections
Table 4.2.1 IB. Table for Conversion of Backreflection 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.
Divergentbeam Method
Table 4.3.1. Symbols used to specify Quantities on Diffraction Patterns and in Reciprocal Space
4.3.2. Relationships between Cylindrical Coordinates <, , I of Reciprocallattice 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. Coordinates for Construction of Bernal Chart
4.3.3. Identity Distances on Stationary Films
4.3.4. Indexing of Zerolayer 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. Equiinclination Weissenberg Method Setting Constants
Table 4.4.1B. Normalbeam and Flatcone Weissenberg Methods Setting Constants
Table 4 .4.2A. Data for Nomogram for Conversion of Equiinclination Weissenberg Film Coordinates to
4.4.
190
..
Camera
192
[94
[94
[95
197
201
Randomorientation Methods
Indexing Powder Patterns, given Lattice Constants
4.6.2. Determining Unknown Lattice Constants
Table 4.6. Quickreference 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
DebyeScherrer Method
Table 4.7.2.1. Systematic Errors in the DebyeScherrer Method
A. 1.2.2. Symmetrical Backreflection Focusing Method
Table 4.7.2.2. Systematic Errors in the Symmetrical Backreflection Focusing Method
Table 4.7.2.3. Corrections to Measurements with Flatplate Backreflection Camera
4.7.2.
4.7.2.1.
Method
Table
4.7.3.
Method
in
Counter Diffractometry
r
lt a ? 4 a
Table
4. 7.4A.
i
2
/cos 2 8
\
vs.
0(1O to 89 by 01)
<j>
218
219
219
220
220
221
225
(H. Lipson)
235
237
237
237
237
and Formulae
of Symbols
5.1.1. Definitions
p= ?
as a Function
ofim
238
5.2. Intensity
5.2.1.
218.
230
232
233
5.1.3.
216
216
216
217
228
5.1.2.
200
cos 2
+
\sin0
8
Table 4.7 AB. sin 2 and cos 2
<f>
198
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.
xiu
by 001,
B 01
to 100
by
01
242
CONTENTS
5.2. Intensity of
PAGE
.ILL
d as a Function of x
264
265
265
265
266
266
266
266
266
267
267
267
5.2.4.2.
5.2.4.3.
5.2.5.
Lorentzpolarization Factors
5.2.5.1.
5.2.5.2.
5.2.5.3.
5.2.5.4.
5.2.5.5.
2Lp=
as a Function ofs'm 8
4Lp
sin 8
sin
4Lp
28
cos 2 20
268
sin
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,
., 20
1 , 02,
1
Table 5.2.5F. Data for the Construction of Constant (Lp)* Curves for Equiinclination Weissenberg
.
Photographs
1
Table 5.2.5G. Values of'', for a Range of Values of, at which (Lp)
assumes the Values 0, 0T 02, . ., 20
a
Table 5.2.5 H. Lorentzpolarization Corrections for the Precession Method, p,=30 (C. E. Nordman)
1
Table 5.2.51. (Lp) / Zerolevel 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 tothe 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 Xrays 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 Equiinclination Weissenberg Photographs
5.3.5.4. Optimum Size of a Cylinder
5.3.6. Sphere of Radius R, bathed in a Uniform Incident Xray 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 Xrays (A. Hargreaves)
5.3.8. Absorption Corrections in Xray 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
306
306
307
5.3.8.1.
5.3.8.2.
Table 5.3.8.
5.4.
313
313
313
313
313
Mosaic Theory
5.4.1.
and
Summary
Element, (b) Crystal Face, (c) Crystal Section of Thickness /. (d) Powder Halo.
Lines on Cylindrical Film. (f) Reflection from a Thick Block of Powdered
DebyeScherrer
(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.
(D.
W.
J.
Cruickshank)
317
(
n collaboration with
318
318
318
6.1.2.
6.2.
(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.
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
.
xv
322
323
323
323
323
323
323
324
324
324
324
324
324
325
325
CONTENTS
PAGE
6.4.
Introduction
General Coordinate Refinement Equations
6.4.2.3.
6.4.2.1.
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 BeeversLipson Strip Method
6.5.1.2. The PattersonTunell 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 Xray Microscope
6.5.4.4. The Analogue Diffraction Spectrometer
6.5.5. Largescale 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.
J. S.
Kasper)
7.1.1.
Table 7.1.2.
7.1.3.
Table 7.1.3.
in
Space
7.1.4. Closest
7.1.5.
xvi
326
326
326
CONTENTS
7.1.
PAGE
in the
349
350
351
Table
7.MD.
Table
7.
ME.
352
353
Facecentred Cubic
354
References
The Use of
Statistical
Methods
357
References
7.3. Inequality Relations
(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 7.3.4.
'
>
360
References
8.
L The
Table 8.2.
Table 8.3.
361
Exponential Function e~ x
362
sin
Fourplace Table of
(J.
366
sin
Fourplace Table of
366
379
380
(sinj
sin/
382
9.1.
Greek Alphabet
9.2.
Russian Alphabet
430
430
vice versa
9.3.
355
355
355
356
356
357
433
II
435
.
435
436
436
9.3.1. List
438
439
9.3.3. List
xvn
LIST OF FIGURES
Fig. 2.2.1.1.
Fig. 2.2.2.1.
Plane triangle
Ca
c a right angle
(Napiefs Rules)
Fig. 2.6.2.5.
Fig. 3.1.3.
Row
Fig. 3.1.4.
Net
{hkl)
[hkl]*
normal to
it
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
Laue spot
at angle &,
4>
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
Fig. 4.3.2.3(2).
Case where
Fig. 4.3.2.4(1).
film
beam
Bunn chart
Fig, 4.4.2(1).
Nomogram
ordinates
Fig. 4.4.2(2). Equiinclination
Fig. 4.5.4.
a given
Fig.
Fig.
Fig.
lattice
lattice
rows
plane
Fig. 4.5.5.
Fig.
Fig. 4.7.3(4).
Fig. 5.3.7.
Change
Absorption
in crystal of
beam
in
plane of parallel
any shape
Fig. 7.2.2.
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 (unnumbered) 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 Largescale 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.
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
the recording of Xray diffraction effects in the indexing of the recorded diffraction data in the correction
crystallographic research
diffraction effects.
and the
utilization of
Xray
1.2.
Arrangement of Tables
maximum
reliability
is
Committees or Associations.
some National
Acknowledgments,
etc.
Section 2
FUNDAMENTAL MATHEMATICS
A. L. Patterson
page
2.0.
Introduction
2.1.
Algebra
2.2.
36
2.3.
50
2.4.
52
2.5.
Fourier Theory
65
2.6.
Statistics (D. W.
J.
Cruickshank)
84
2.0. Introduction
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
sufficient
many
technique.
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
is
a complex number
numbers
is
the
= 1 and x and y
are
if
imaginary part of
z.
and the
notation.
Example
z.
e i(A+B) e iA e iB
corresponds to
cos(A+B)+ism(A+B)=(cosA+ismA)(cosB+is'mB)
forms
any angle
cos
(f>=x/\z\
<j>
satisfies
sin <f>=y/\z\
(2)
(<f>+2k7r)
which
lies in
,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 ,4sin A)
3
3
=4 cos A 3 cos A+i(3 sin A 4 sin A)
of
sin
.(1)
If
is
<f>
and
usually taken as
is
the solution of
<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\(nr)\
(I)
must be noted
It
in the range
of
two roots,
and only one of these
to 2tt
(f>
and $+*,
is
a solution
(2).
The
result (1)
and
(13), (14)
depends on the
series
expansions 2.1.2
(a)
When
is
(15).
(b)
Algebra
the additional
is
(c)
If n is
is
the
Special Cases
(l+x)\
essentially the
it is
convergent.
defined by the
(\+x) 1 =lx+x 2 x 3 +.
(2)
.x<l
equation
z p z= z \p e i(4>+2kn)p
\
....(4)
(\+x)* = l + lx]f\x*+
2.4
where k
index
is
if
1.1.3.5
x*+
x
many
...(3)
/i
13
2.4"
such
13.5
1.3.5.7
.x<l
2.4.6.8
2.4.6
(4)
values.
and
[13].
For additional
2.1.2.2.
If
is
[7], [9]
and
[14].
Multinomial Theorem
a positive integer
Applications
The
<1
2.4.6.8
2.4.6
is
is
1.1.3
(a 1+ a 2+ a 3+
+a.)"=2(
Vl
"
.
a/*
(5)
2.1.
is
and where
rs
.,
which
2.1.3.
Mathematical Constants
satisfy the
+rs =n
)=
ALGEBRA
\rx r % ...r,J
tt
986960 44011
l/*r= 031830
'
is
rx \r 2 \...rs
a multinomial
98862
coefficient.
2.1.2.3.
V2=
V3=
V5=
y7=
Arithmetic Progression
a+(a+d)+(a+2d)+
+ [a+(nl)d]=$n[2a+(n
\)d]
(6)
1
Ceometric Progression
a+ar+ar 2 +
(7)
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)
2.1 A. Linear
Definitions
r
^J~ cannot be summed in closed form. For
cos
*<oo
.(14)
*
< 00
.(15)
*
<7T/2
.(16)
*<oo
.(17)
sinh
/7!+
many
* < 00
.,/ is said to
be linearly
+0n/n = O
(1)
in
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, nvectors, functions, etc.
Any set of quantities which is linearly independent
is of necessity rationally independent.
there exist infinitely
(13)
numbers or vectors
quantities.
*<oo
..
no
in
plex
there exists
l/l+ 2/2 +
....(12)
2.1. 2 A.
e.
(9)
The series
to the base
independent
5
13111
76602
V10=
radian =5729577 95131=57 17' 45"
1= 001745 32925 radian
l'= 000029 08882 radian
1"= 000000 48481 radian
In
..(8)
.(11)
l
08076
79775
173205
223606
264575
316227
+n=n(+l)
...
141421 35624
linearly
.(18)
In
(1+x)=jc^
+^jc
Jx +
*
<1
2.1.5.
.(19)
In
.]
*
When two
quantities a
and b
ab=p 1 m 1 +p 2 m 2 +
<1
.(20)
where p lf p 2
or zero, and
,
.,
pn
m m
+pn mn
(1)
x,
2,
ALGEBRA
2.1.
is
This
set) /w t.f
fraction rjsi
a=b(mod
m)
(2)
The th convergent
re
ab
p i}
i.e.
m,
nu
=Pr~l +Pzi +
which
rational.
it is
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
quotients
usually written
+ Pnc
For furthur
details
see
is
given
2.1.6.
r % a i ri\r^ r i1
(s.c.f. )% is
S{
an expression
of the form
....(1)
1
?4 +
if
(2)
rx =q x ,
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
(3)
 1 ~r S j _ 2
?3+
An
sx =\.
? 2 +
Any
q jJ
F=q 1+
in
t.
TABLE
2.1.6A
aja 2 =q1 +
 1
?2+ #3+
Qi
<*i=a 2 qx +a z
?i
a % =a&i+ai
2
/
= tfn+l9n+0
<ln
'o=l
*o=0
*=1
?2
r\=qi
r2q%rx +r
9i
$i ~qi$i  1
sn  1
n\
<Jnl
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 ^n2
2.1.
Two
the table
ALGEBRA
and
in particular, if
2.1.6B.
may
be used to expand
approximations
for
such
irrational
and to obtain
by
The
ratio r n _ x /s n  x
relatively prime,
n
1 r n . 1 a i =(l)
(4b)
is
If
fractions
ax and a 2 are
TABLE
may be
2.1.6B
a x o P a 2 =(
Example
9i
Si
*i
(a)
Two
2
6
19
13
323/221 = 19/13=
I+
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
^2
be
will
^( 1 =(2+3//)a
/
prime
<7i" 2 ?2"i=l
relatively
a 1 /a 2 = 10/47
2.
A 2 =u 1 a 1 +u 2 a 2
g.c.d.=17
Example
.... (5b)
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
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
first)
first
this value,
and
closer to
it.
The value
on the
result that
/^ i _ 1 r l _ 1 5 t
=( 1)'
ij
ei
.
of the s.c.f.
= dki d
10.1447.3=140141=(l)s
10.3347.7=330329=(l) 6
The
A3
(4a)
in
common
with
djk
relative
all
vectors
prime com
ponents satisfying
ux UA + u2 U2 + u 3 U 3 =l
= rki(qku kg k) + djk e h k
= rufatUtgJdHeiht
Uk = Pk+d gk
Vt
Uj
it
ALGEBRA
2.1.
of integers
and the
p k qk
,
relative
The
The general
solution
prime pair
relative
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
vectors
A =
a2
A2= a
+ 5a3
A 3 =2a x +6a 2 +9a 3
x
An
2.
location of the
has been
6, 469, 1953).
^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
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
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.
is
#n
written
2.1.8.1.
by definition equal to
#is
tf
n tf 22 a 12 a 21
This definition
is
#n
\a,A
#12
#21 #22
a n \ #2
"#n #i
#2n
=[#*,]
....(1)
_#ml
=2()(tf ,1^20*3
"raw
#to2
of a
#n)
....(1)
a9
#91
(i.e.
#m
Definitions
#21 #2i
is
Matrices
a'
The cofactor A u of a tj
is
then defined as
h,
={*i
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.
unchanged if rows
are taken as columns and columns as rows.
3.
are of the
4.
Multiplication of
single
column
is
Subtraction.
Note.
is
thus
made
to
and A, B,
is
a scalar,
rA=Ar=C if
single
^22 ^23_
etc.
P=BA
e.g.
tf
order.
(see 2.1.8.2).
is
C w =y4 w 5
if
C are
scalar equations,
Reference
C=AB
and A, B,
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
are of the
C =rA
A i5 =B u and A and B
same order.
(2)
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
The following
.,
lJ>m_l
it is
ii
11
'
BjrAt
l
of two
(the postfactor)
is
(3)
ALGEBRA
2.1.
Note
(i) The product can only be formed
number of
the number
The
the
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
MH1
(4b)
A 2A X
is
the
matrix.
the diagram
reciprocal a~ x
=
L
The
>
o
T
example
is
illustrative
2.1.8.5.
01
Lo
ij
[2
2
16
14
41
"ml
91
Wo
u 2n
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 \
which
\\=u\
We
/(A)=Al
and notice that
(6b)
_X<n_
y=ux
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)
'"11
L"l U
The determinant of a square matrix is the determinant whose elements are identical with those of the
product
Characteristic Values
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
;
fThe
If a square (n x n)
vectors,"
either
12
2.1.
The condition
ALGEBRA
Example. Consider the matrix
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)=(Al)(A2)2
The
first
root, A x =l,
/(!)=
/(2)=
is
V VL.D+1
52.P+1
S>2,
F'HK)
and
&1.P+S1
%2,P+sl
therefore calculate
1
1
1
is
in,x>
sn,P+l
n,p+sl
K P,1
/Cjj2
K P+1,1
K P+1,2
K P+l,n
....(12)
and
z
"1
1
and ^ 2 ={1,1,0},
kAk
1 =
0"
_l
1
0"
"1
0"
1
1
2(A 2).
1
1
1
"11
we have
f
1
11"
22 =
2
1
1
=k
1
1
1
We note also
....(13a)
that
2.1.8.6.
A^k^uk
J;
"1
u=kAk
11"
2
P+sl,n.
If A s is
and hence
2(A1)
F'(2)= 1
1
1
1
1
F' (A)=
... Kp n
_ K j)+sl,l K p+sl,2
....(136)
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
We
"
~2(A2)
.... (14)
i<j
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
(A2) (A2)
A(A2) (A 2)
(A2)
(A 2) 2
F(X)= (A2)
(A2)
(A2) 2
1
1
A3
1
1 Al
Al
/(A)=
called the
The n
1
1
is
diagonal form
y'q'aqy=y'q
since q'=q~ x
tion.
13
If
if
now
is
aqy=y'by
.... (1 5)
the expression
2.1.
ALGEBRA
2.1.8.7.
is
is
always pos1(a)
and the characteristic vectors are always orthogonal. The method is illustrated by the following
(b)
example.
11(a)
(b)
have
111(a)
5
5 =A 3 63A+ 162=0
1 A2
5 5 A+4
A2
A(A)=
(b)
"A 2 +2A33
For the
first
21 A
A 2 +2A33
5(A3)~
5(A3)
5(A3)
5(A3)
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,
9
v=PuQ
V~2
V6
^6J
09
now
+3y2 9y3 =X 1 y1 2 +X2 y2 2 +X3y3 2
is
1
V3 V2 V6
M
_L _L J_
V3 V2 V6
LV3
....(16a)
is
Forms
9"
V2 V6
.^ 3
3
,,
,,
column by a nonzero
Thus
V3 V2 V6
V2 V2
T5{111}[111]
V3 V3 V3
row by a nonzero
considering F(3)
Mu
vector
By
rth
consider
"15 15
15]
F(6)= 15 15 15
15 15 15
multiplier
write
21A
F(X)=
/th
A(A)=(A6)(A3)(A+9)=0
we
Addition to the
row.
Addition to the
./th column.
constant.
constant.
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
graphy problems.
or in crystallo
is
limits of
made
to
[18], [19]
and
[20].
formation
w=Q uQ
l
....(16b)
2.1.8.10.
Note.
indicate simple
under which
problems
is
in specific
in the
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.
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"
du,
du
1
record
(lid)
'
dt
made
these topics.
we consider
nonsingular. 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 nonsingular such
2.1.8.9.
polynomials
and postmultiply
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)*i
if
....(20)
...
...
 1 =(M
Thus
...
<(A 2 )
u=\
(uM
^(A)=
(2.1.8.7)
the equation
it
It is
(2.1.8.56, p. 12) more general functions can be constructed. This process depends on the result that the
*(h)
Mi
u\uM
may
....(19)
t Note, however, that if ^(A z ) is a multiplevalued function
n values.
values, <(A) is multiplevalued with
Thus
a large
range of function types and to most of the matrices
with
\/^i
15
is
2valued 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
singular matrix
array) to triangular
is
three.
is
1/48.
we complete
form. From (23) it is
in the
1
II,
TABLE
Proceeding to
is
Uofu is
\u\u~ 1
u, i.e.
.
The
Operation
TABLE
2.1.8.10A
Row
Left Array
No.
(1)
1
(2)
15
(3)
3 1
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
ii
4
12
Numbers
(I)
i
(9)
Calculation of Characteristic
1
(8)(7)
oi
ii
(7)
(8)
(5)
(9)
(5)
(4)
i(7)(8)
12
(7)
(6)/6
Right Array
24
(4)
id)
2.1.8.10B
and from
is
whose determinant
(ID
sophisticated
reference
nature
are
quantum mechanical
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.
Nonhomogeneous Systems
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
variables
of
a mn
n a 12
a 2l a 22
'a
b=
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
there
b,
is
a.
QmlQr
called the
ax=y
and the solution, which
is
....(5)
of
a.
inconsistent.
2.1.9.2.
Homogeneous Systems
If the matrix
2.
If in the
2.
If the
3.
The
3.
4.
nontrivial solution
in
is
=xn =0.
is
i.e.
=0.
Any homogeneous
the
sufficient
5.
of the coefficients b t
The
solution of this system of equations, obtained by
as part
is n,
x 1 =jc 2 ==
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
ax=h
01112
021 fl 22
0nl0n2
and
it is
Ob)
0rm
x^a^h
is
(6a)
a.
Equations
...(3a)
a=
vanish.
uniquely
x i=aja, x2 =a 2 /a,
where a
in r variables
(2)
.(6b)
is
2.1.
which
is
is
ALGEBRA
exhibited in Table
2. 1.9.3
4 1
"
x%
1
TABLE
XjT
2
xs
>J
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.
2.1.9.3B,
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)
3
3
Variables underdetermined
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
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
(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
(9)
(11)
(12)
(13)
(14)
(15)
(12)
(13)
(14)
55a3j3
22aj8
2
1
*(l0)
22aj8
Solution
{x1 x 2x 3 xi }={h2,0,0}+oc{h2,l,0}+p{hhO,l}
Notes
(a) The rows and the variables used in the elimination are
starred and are dropped after they have been used. They are
reassembled at stage X.
(b)
(c)
fore exists.
18
2.1.
TABLE
ALGEBRA
2.1.9.3C
The
cess
is
theoretical
ax=0
Equations incompatible
Operation
Row
No.
Column
Left Array
31
(3)
1*
3
7
1
(2)2(l)
(3) (1)
(4)
(5) 3(4)
(6)
(5)
(a)
equivalent to
is
(Xa)x=0
....(7a)
20
(a)
(ap)p 1j:=0
0)
Note
2
(1)
Note
1*
....(7)
(4)
(6)
2
7
new
a system with a
set
20
....(lb)
relation
x'=p x x
Note
here that an equation with zero coefficients cannot
equal a nonzero quantity, and that the equations are therefore incompatible.
(a) It is clear
or
its
x=px
which may be written
*=(W
For
Thus the
is
are applied
form
to the canonical
III (2.1.8.7, p.
it
In crystallography the equation 5x=0 has the meaning that x can be onefifth of any translation of a
and
....(7e)
x by (7d).
Appropriate row and column operations
x' is related to
in a Lattice
II
which
[26].
is
(Xap)x'=0
in
2.1.9.4.
....(7d)
result
operations
column matrices. This is, of course, not necesand the methods are well adapted to machine
and
.(7 c)
equivalent
(g.c.d.)
of
all
this g.c.d.
and move
it
Thus
to the leading
(a) If
it is
The
moved by
to the a n position
and
(b) If
must
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
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
col.
col.
2
2
1
1)
1)
4
4
and p t
is
No
change
No
change
*)
2 1
123
...(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
22(col.
33(col.
a Lattice
System
Matrix
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
where r f
^Xq't'
Operation
8 2 x 2 '=0,
2.1.9.4A
Aj""/^
variables
*}JX"i "t~
cussed below.
When the reduction to canonical form
the equations for the x/ read
X
Vi'=0,
may
TABLE
which
respectively.
3.
is
Xi=Q
4x 2 '=0
4x 3 '=0
Xi
=0
x^=p 2r % IA
x3 '=/W4
x2 =
*3 =
/W4
/>2 T 2/4
2.1.
TABLE
in
3x 2 =0
a Lattice
No
g.c.d.
change
=l
2col.
col.
2
2
6
row
1
1)
10
10
10
26
7
5(row 1) row
No
2
1
7
3
17
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
22(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
4*3=0
System
Matrix
Operations
g.c.d.
TABLE
2.1.9.4B
2^=0
ALGEBRA
1221
10
row 2+ row
4
4
2col. 3
17
change
row 3 7(row
row 4 8(row
13
col.
No
4
4
4
1
32(col. 2)
10
1216
5621
No
change
2
12
6
2
01
1215
013
4+3(col. 3)
Solution
*'=0
2x 2 '=0
12x 3
'
=0
* x '=0
x 2 =p 2T2 /2
x3 '=p 3rj\2
03 1
23
1
721
col.
1218
038
12 3
x2 =
+/V3/3
x3 =p 2 r 2 /2+p 3T3 /4
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
73
01
1
5
1
12
2)
change
col. 33(col. 4)
col.
No
g.c.d.=7
row 3+2(row
2)
2
5621
5621
2)
JC 3
= 3/>r/7 8a
X 4 =2/7r/7+3a
2.1.
An
ALGEBRA
provided that
solution
JAo
"
X*>
x 1 =2p Tp3a.'
X2 =
8a'
X 3 = 5p'r/lSoc'
X i =p'r/l+3a'
The
x x +x 2 +x3 =0
jX^
X 2 Xo U
===
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
Xq r== U
from rewriting
Then,
if
X2
*1
(4)
method of
iteration,
the formf
(5)
Xp+i=<Kx p )
....(6)
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
Xix3
.X"i
will
written from
Xi
(1) in
*=#*)
of solutions equivalent to
known
results
x
rise to
2x 2x 2 +x 3 =0
These equations have a
)]
J.V3
^^*2
2*Xy ~r
xl x
A*= /(*o)(*i*o)/[/(*i)/(*
This will give
X^
/(*i)/(
~ *o)
l*!)/^
to obtain
exists
X^'tX^
(3)
(*i>*o)
X3X1
Xo
x 2 x 3
A*=/(x
Xi~x 2
10.
x s Xi~xs x x 3
/(*)=0
x3
X 3 Xt
x 3 x2
X^
^3=^2^2/4
i.e.
*2=/W4,
Transcendental Equations
2.1.10.
structures.
X]_
of solutions equivalent to
them,
set
=
*i 7W4/W4,
'.
homometric
X% 0X3 == U
X^~\
the
22
down
basis of
x 3 x x
to lay
an
more
<f>i(x)=<f> 2 (x)
iterative procedure,
usual.
2.1.
ALGEBRA
the
TABLE
Example of
Compute
Using
(7)
sin
+Ax
is
x
(8)
x \)
x x=0
o COS
"7=2
X 1
ax
COS X
2 sin
01605
03376
031912269
031902237
09870
09412
094771328
094774705
094774706
189549414
189549412
(2 sin
(2 cos
df
18956
a possible solution, x
tables with
/=2
19152
is
if
Ax=
1732
when x
interference function.
Consider
(3),
a better solution
x
i.e.
2.1.10.1A
NewtonRaphson Method
the
2 cos
The solution
1895494 is clearly accurate to six decimal places.
error, since linear interpolation was used on a threeplace argument.
above table should be 26 instead of
The two
.... (9)
then as follows
x 1
Ax
13210
16752
163824538
163804474
+02420
00328
000017344
000000004
000000000
x=
is
x 2 =3
i.e.
+01832
00196
000010586
000000002
additional places
two
may
be in
digits in the
12.
TABLE
2.1.10.1B
We therefore
c
(sin x x cos x)=3
s.
x3
x 4 28x 2 + 140=0
(10)
solve
x=255
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
25
/6=0
(11)
2!'
/(x)=sinx xcosx
_
5
is
form
2!
in the
COS X
sin
x 3/6
/(*)
Ax
Xq
Xj
249
08011
07951
05985
06065
26042
25730
00030
+00133
00018
*0
*1
24982
24983
0800065
0800125
0599913
0599833
2598546
2598858
+000008938
000007271
+0000055
*0
*1
2498255
2498256
080009806
080009866
059986923
059986843
259871734
259872046
+000000086
000000075
+000000053
23
ALGEBRA
2.1.
TABLE
1.
Iteration
Consider x 2 =a.
Square Roots.
2.1.10.1C
This equation
satisfied simultaneously,
form
x +Ax,y +Ay
is
obtained
if
the equations
*o
=1
at
Newton and
f1 (x y )+^Ax+^Ay=0
ox
oy
nonconvergent, since
however, we follow
clearly
is
the solution.
If,
d)
write
f (x y )+^Ax+^Ay=0
ox
oy
2
*! =
^ + 3
...(12)
each
approximate solution x ,y
This is the
counterpart of the NewtonRaphson 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
form
Ax
fi(x yo)+ [fi(xiyo)fi(xQyo)]
(*i*o)
+ [fi(x
nl
^0
Oi.yo)
is
A(x y )+ [fiix^Mxoyo)]
Ax
x
(2)
Ay
we
=o
)]
.(13)
=0
O'iJ'o)
find
dx
and we
Ay
yi)fi(x y
(*!
TABLE
2.1.10.2
x=tan x
(14)
However,
dif
fraction
(tan x)=sec 2
x,
which
is
we
rewrite
f(3)=2{039 cos
_1
we note
that
x=tan x
(15)
d
(tan 1 x)=l/(l+x*) and we can expect
From
47124
45033
44939
4493433
4493411
4493409
78
77
77
77
77
]l
13'
7802
288'
7748
2729'
774548
774535
774534
774534
272075'
272039'
77 272036'
180+tan 1
equation
(1)
we may
2tt3;c 2
}=0
27t5jc 2 }=0
.(3a)
.(3*)
write
+ 6tt(060)
+ 10tt(040)
sin 2n5x 2 Ax 2
= F(5)
.... (4a)
.... (46)
tan~
cos
2tt3a: 1 +060
is
a: 1 =(2A: 1
;c
25802
25748
2574548
2574535
2574534
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
cate
that
(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].
(d)
is
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
(c)
expressions
odd number of
if they
Polynomial Equations
(2)
x=[bV(b 2 ac)]/a
....(3)
solution
their solution.
2.1.11.1.
ax z + 3bx 2 +3cx+d=0
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
+3Hy+G=Q
a, b, c,
it
may
1 1 .2.
Location of Roots
is
in
.(5)
(6a)
....(6b)
....(6c)
(la)
and one
which
Ob)
(a) Descartes'
all real
a m =a n m
(1).
1
a m =a n . m
2.
be valid for complex coefficients if careful attenis paid to the proper interpretation of the alge
of interest
These solutions require the use of tables of
cases
2.1.11.3.
H=(acb 2)/a 2
G=(a 2 d3abc+2b*)/a 3
which
We
below
x=yb/a
setting
obtain
and
.... (4)
by a and by
... .(1)
general be complex.
two unequal
is
26
2.1.
ALGEBRA
Any
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
.(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)
When
(8/)
TABLE
2.1.11.3
Equation
H=sh h; G=sgg
Roots
Conditions
I.
s
y +3hy+sg=0
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
6; s g ^h(cosh
9; s g \/h(cos
0i\/3 cosh
6i\/3 sinh
9\/3
6)
9)
sin 9)
V3 = 17320508
Special Cases
III).
(I or II).
equal [2sVh, sg ^h, sg ^/h\.
roots
We
5place tables)
6x 3 45x 2 +108x82=0
cos 0=091699
sin
(2.1.11.4,
0=039890
^=091699
j 2 =011304
written
v 3 =080396
45
30
15
+ 108
33
82
V3 sin 0=069092
y/h=l/2
X!=l58301
x 2 =261304
jc 3 =330396
x=j;+5/2
(5/2
41/2
9/2
far as
is
it is
is
exact as
given.
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
If
TABLE
we know an approximate
powers of x
derivative of f(x),
root
is
make
45
similar scheme.
known
82
39
69
13
more
illustrated
39
69
33
33
36
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)=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
2.1.11.4B
practical
(1
27
TABLE
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
(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)
c 2 =rc 1 +b 2
first
stages.
2.
Note.
ra
rd,
rd2
dr
d2
d3
re.
fx
ax
a2
a3
a4
a5
bx
b2
b3
b4
b5
dx
d2
ex
e2
27
36
d3
13
984
10464
246
2616
2536
24
888
222
1728
24
(r
(04
24
198
fx
)t
2 is
(4)
..
2.1.
The approximate
ALGEBRA
solution
2 =2536/1728=0146,
198
189
180
171
We
14445
For
it is
approximation
/z
3 ^00314.
I.
11745
16908
16716
11203944
10669032
036925
0010724
satisfy the
form
171
which
II.
(0032
III.
16524
i.e.
AB=C.
for multiplication,
exists
identity element, E,
/j 4
ment
becomes
(6)
i.e.
now
It is
Group
2.
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,
Group Postulates
A group
6/i 4
Groups
2.1.12.1.
.(5a)
11745/j,=036925+171/?, 2
[22][26].
 171V+ 1 1 745/1,036925=0
this stage
[26].
theoretical
2.1.12.
first
and
[24], [25]
(015
11745
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
2536
036925
1728
Graeffe's Rootsquaring
2.1.11.5.
indicates that
by the Horner
i.e.
reduction
3.
45
35501964
26003928
108
51800178
10635804
82
(1583006
0000007
16505892
2.1.12.2. Definitions
is
probably
closer to 1583007.
.... (7)
2.
abstract group
is
rela
from
their
(i.e.
AB=BA)
An
i.e.
6h 5 3  16505892V+ 10635804/i 5 =0
may have to
It
holds for
all
elements
is
said
to
be
Abelian.
3.
smallest root.
infinite.
29
finite
or
2.1.
4.
If
among
it is
possible to
4.
5.
The
1,
2,
The group
6.
group
which
=E, r is
and the r elements
in
is called a
a (cyclic) subgroup
of the group containing the element.
itself,
6.
is
AB=C
A2
A
A 1
A
group
1
1
The
1
1
2
...(3)
1
1
is
multiply
41
2
4
41
41
2
(4)
and
1
cyclic
This
41
41
41
(5)
in
(1).
41
..(2)
1
reads
2.
group
tive
is
abstract
this
1.
...(1)
A
1
The
2.1.12.3.
A 1
A2
1
column
by
8.
A2
A
A 1
typified
is
as follows
7.
is
include
which
Two
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
[30].
30
see [28]
and
2.1.
7.
There
ALGEBRA
ABC
A
B
C
C
B
B
A
11.
(to
(6)
2/m
222
2
222
22
2
2
2
22
2
while
BA=3, and
that
AB=3~ 1
12.
is
the
translation
group.
The
lattice
mw2
m
m
/w
#i
is
coefficients
which the
(a)
arbitrarily
Any
qia!+q 2 a 2 +q 3a 3
9.
The
r^^r^+rsUs
generate a translation group which is a subgroup of the original translation group. The
determinant
is
Pi Pi Ps
Z>= Ql
rx
10.
3 1
3" 1
3" 1
C
A
B
B
C
A
CAB
<?2
q%
r 2 r*
The two
i.e.
associated.
3 1
3
3i
3 1
different
(b)
Any
hands
Vol.
I,
sign of
2).
the original
lattice. If not,
row of some
31
(cf.
The
the
row is a primitive
ALGEBRA
2.1.
(c)
Any two
noncollinear translations,
i.e.
lattice
Pi"i+P2.a 2 +p 3a 3
and
if in
^ll+^22+^33
P1P2
?1?2
have no
P2P3
PiPz
#2?3
?1?3
factor except unity, the net
common
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
2a
is
TABLE
2a
26
2C
3 1
1
and
it
"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,
is [TlT],
of course,
0"
"0
Note
we can
by
3a3b~
is,
results, typified
"0
^2 h 3"
1
1
_1
2C ^
etc.
the axis [111] and has the prefactor matrix representation (see 2.4.7.3, p. 63):
Its inverse 3
" 1 =3 1
1
1
is
(c)
3f
_1 =3 1
2i,
and
s2
results
1*
=32,
see
Axis [TlT]
T
3
'a
 1 =3~ 1
2 =
**o
(e)
a3
32 a
Axis [111]
[30].
Note that
and
I,
3 h =2 h 3=
[4], [29]
23
TOO
32
2.1.
ALGEBRA
2.1.12.4.
in the
lattice.
symmetry element
space group.
is
Space Groups
choice of the
that
TABLE
it
is
to the
I
and
2.1.12.4
Analysis of General Positions for Space Groups Isomorphous with the Point Group
222
number
Space
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, iy, 2
2i
x,
xyz
x, y,
h+y, \z
2,
2x,
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
considerations
respectively.
Fmmm
same parameters
2.1.12.5.
it
is
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.
x x y xz x
XJiZi
x xy xz x
XiX 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,
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.
its
of equivalent points.
2y x 2z x
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+^ij^ *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
;
class.
general positions of
P2 X 3
(cf.
Table
2.1.12.3).
There
For references
on quantum mechanics
34
ALGEBRA
2.1.
TABLE 2.1.12.5
Analysis of Coordinates 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+zxxi
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+yix 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 Hyiz 2 4+*i+* 2
0**
0*1
J
x,
to*
Z,
(2,)
36
3C
Pm3
4+*, ly, 2
4+z, ix, y
\y, z, \+x
J
1
Special Vectors
Pw3:24(/)
x x y*
General Vectors
x,y,z
z,x,y
y,z,x
Coordinates
*o
J
P2 X 3
xix %
x x z 2
z x z 2
z x y 2
z x x 2
12(a)
)
24(1)
\2(k)
24(/)
12(k)
\,
24(/)
12(/c)
*,
24(/)
35
4+2j, 2z
*+2z, 2x
4+2*, 2y
2.2.
2.2.1. Properties of
Definitions
2.2.1.1.
are defined
by the equations
Functions
x=
tan
quantities are
tan
cot
x=
sin x/cos
(5)
x cosec x=cos x
sin
sinh
sec
x= 1
(6)
x and cosh x
are
(1)
2i
and
cos *=!+ +
The
x x
*=*++++
K*
cosh
X* X* X*
*=!++++
=K**+e*)....(8)
X2
sinh
jc
v*"
v4
(e
.*
+e .*)
....(2)
e*)....(7)
and
A=a/c
cos A=b/c
sin
and
is
....(3)
cance.
(4)
(C
is
They
signifi
by the relations
ix= i sinh x
sin
(9)
right angle).
(10)
and
(10).
As a
fundamental relationships:
sin 2
Fig. 2.2.1.1
x+
2
cosec jc=
The
definitions (1)
and
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)
2n7TA
sin
sec
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
2V3
V3
3
36
CO
2.2.
2.2.1.2.
(7)
The
(2)
(3)
tan,4/2=V{(lcos,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
+
(11)
+
+
cos A.
Al)
sin
,4=(34
sin
sin 2
A)
sin A.
(7)
sin
(8)
sin
sin 2
A+16
,4.
sin
(7)
(2)
(3)
AS
(16)
(77)
(75)
(19)
(21)
,4= 1+ cos
(5)
cos
(7)
5,4.
(22) 16 sin
(25) 32 sin 6
,4=10
sin
A+
C=
A 5 sin 3,4+
sin 5,4.
6/4.
Miscellaneous Formulae
sin 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
Volume I.
sin A + sin
B+
sin
C+
sin
is
(/4+5C)
,
=4 sin
(AB).
of angles,
(5)
sin
cos
A
(3) sin
As
cos (,4+7*+C)
(4)
sin
4,4.
Formulae
(3)
C=sin (A+B+C)
%(B+C) sin \(C+A).
sin
2.2.1.5.
(7)
B+
\(A+B)
Some
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)
(20)
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:
(75)
(A+B+C)
(AB+C)
sin
2.2.1.4.
The following
sin
B sin C=
(,4+5+ C)+
(A+BC).
(9)
series for
sin
,4
sin
sin (,47*+ C)
(A+B+Q+
(A+BC).
sin
sin
4 sin
sin
=(520
+

cos A).
direct
,,,
should be
The
correct formula
formulae.
37
was applied
4 sin
A+B
CA
CB
r sin r
sin r
A+B

cos
CA
CB
 cos

in simplifying structurefactor
xx
2.2.
2.2.1.6.
(2)
x^x
/6.
cosx^l x 2 /2.
(3) sin
x&x.
(4)
tanx*x.
(5)
2.2.1.6.1.
cos (A+x)<*CQ
in
+C x+C x
1
....(1)
which the constants are chosen to give the best fit for
by least squares methods (see Section
TABLE
2.2.1.6A
The
largest value of
Degrees
/6
third place.
sinx
tanx
lx 2 /2
cosx
332
05797
05797
058
05807
99832
99832
378
06595
06595
066
06610
99782
481
08390
084
125
14251
143
08420
12566
14398
99647
12467
819
08390
12467
14251
99782
99647
99220
1037
18001
18001
181
18300
98362
98366
1266
21920
21921
221
22467
97558
97568
1541
26577
269
27568
96382
96404
30125
38204
306
31592
2246
26576
30122
38196
392
41339
95318
92317
95355
92415
2257
38381
38389
394
92338
40126
40136
413
91472
91592
3249
53662
53710
567
83926
3615
58913
58995
631
80092
84352
80744
3753
60816
60916
655
41574
43820
63674
73065
76812
92238
2366
78549
79305
4022
64434
64575
702
84571
75360
4887
5970
7225
9545
74956
75326
853
115
63620
76355
65773
85344
92681
99532
86341
1042
171
95240
99547
1261
312
45712
20494
50449
30486
1666
1047
716
1753
99219
98978
If
(to three
sin
10
COS
xx 3 /6 *dx 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.
2.2.1.6.2.
'0^0~l"'l^l
+ ^2^'2 =,'0
J% ^
~t"
~f"
^3
^1
'i
^ 2 = "^
is
2,
(2)
a
where
A~
cos 2 (^4+x)f/x,
a
7n
= 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
TABLE
sides
the sides. It
obtuse.
2.2.1.6B
lies
is
Explanation.
rants)
is
to
The range
culation of
sin
ttx^Sq+S^xAI
Fig. 2.2.2.1
Q
A
005
015
025
035
045
055
065
075
085
095
2.2.2.2.
Basic Formulae
(/) a/sin
C
*o
(2)
x>A
x<A
09974
09729
09244
08531
07608
01846
04263
06573
08726
10661
00617
03064
05436
07674
09723
06498
05228
03829
02336
00785
12334
13703
14735
15404
15694
(3)
and Properties
a 2 =b 2 +c 2 2bc cos
A+B+C=tt.
A,
etc.
(ii)
side,
(iii)
two
(i)
three
sides
and
two
sides
If (v) three or
11533
of the third.
13059
Any
14263
triangle
15116
two
and only
if,
form the
the
sides of
sum of the
a plane
lengths of any
15597
39
'
2.2.
in spherical trigonometry
Polar Triangles
2.2.3.3.
S=\bc
(/)
sin A, etc.
S 2 =s(sa)(sb)(sc).
S=\a 2 sin B sin C/sin A,
(2)
(3)
(4)
S=abc/4R.
(5)
S=rs.
(6) sin
2.2.2.3.
etc.
(7) If
is
A/2=(sb)(sc)/bc,
etc.
(2)
(7)
cos A/2=s(sa)/bc,
(8)
etc.
etc.
2.2.3.4.
2.2.2.4.
R= radius
of circumscribed
r= radius of inscribed
Sides
circle.
circle.
(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
B=
A
cos b sin A.
cos a sin B.
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
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
by
radii as
common
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.
included angle, and (iv) one side and the two adjacent
angles. There may be two solutions if (v) two sides and
one nonincluded angle are given, or if (vi) two angles
and one nonincluded side are given.
As in the case of plane trigonometry, all problems
Fig. 2.2.3.4(1)
40
2.2.
(a) sin
(b) sin
As
~ A =tan
)
c
)
tan b '
*'
b, i.e.
cos
c=
cos a cos b
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
triangle having
for example
sin
A cos B.
is
(12) cos
(13)
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 .
2.2.4.
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)
a,
y=qx+b
....(2)
axis.
(c)
Perpendicular Equation
lx+myp=0
l
Solid
+m
=l
(3a)
....(3b)
Fig. 2.2.3.4(2)
2.2.3.5.
Angle
respectively.
(d) Line through
The
Two
straight line
oblique systems
Points
is
(xxi)Kx2Xi)=(yyi)/(y2yi)
41
.... (4)
2.2.
General Equation
(e)
The
(h)
The area A of a
is
Ax+By+C=0
A=
by the
relations
which follow:
if s is
the root
the sign of
is
C in (5)
and the
.... (6)
is
make
.(16)
positive value of
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
),
section
....(7)
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).
It
a xx xx
\a 22
x2
The two
of Two Lines
S=
j> ),
is
the solution of
a12
022 032
31
011 012
>=
012 022
The coordinates
'"
a*
Da x = a31a 22 +a32a 12
Da 2 =a31 a12  Z2a xl
i.e.
The
(18a)
...,(18)
substitution
(3a), i.e.
=W +<x
i
then leads to
.(11)
0ii w;i
+022 M'2
(19)
is:
lx l2
Note.
(15a)
A X B2 ~A 2 BX =Q
(15c)
lx
in sign
2.2.4.2 (continued).
Case
I.
When
(15b)
is
usually simpler.
If
+m m =\
m l m =0
lx l2
.(13)
.... (14)
+m m =0
or equivalently
or
is
a=lx l2 +m x m 2
cos
TABLE
ax2
which
Thus if
the two
011
the solution
31 032 033
If the
\2,a X2
(17)
lines
2.2.4.2
we have
arbitrarily
chosen Xx to be positive.
>#0.
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
circle
lines
2
+ Y2/B 2 =0
42
2.2.
TABLE
Case
II.
D=0;
2.2.4.2 (continued)
A 2 =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 imaginary
parallel lines
2.2.4.3.
X =0
2
(c)
The equation of
XtyiZi is given
y ~ y _ i dy \
xx
x y z
xi y x z 1
X 2 yL Z 2
x3 y$ z3
\dx)
is
<Kx,y)=0
the equation of the tangent at the point (x
will
by the determinant
be
**> +
^(S)
=0
,(3)
(d)
Ax+By+Cz+D=0
(4)
(1)
and
(2)
by the
following relations
a~DjA,
and
2.2.5. Solid Analytic
Geometry
(e)
The Plane
(a) Intercept
the sign of
is
respectively.
(b)
....(1)
on the
x, y, z axes
Valid also for oblique axes.
(7)
the distance
Perpendicular Equation
lx+my+nzp=0
2
2
2
l +m +n =l
(5)
It is positive
where
taken
Equation
xja+yjb+zjc=l
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 zp
1
=0j
=0j
2.2.
intersect at
The planes
+m m +n n = 1
2
m nx
where
lx
The
by
(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
given by
xx y x zx
6F=
define a line
v=A 1B2~A 2 B1
x,
2.2.5.3.
....(13)
An
line is
....(20)
1
~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
^=BX C2 B2 CX
=0
to A, n, v
two
(i7)
(ZiWaZaWi)
.... (1 1)
(i/2 2^i)
....(16)
that
is
a
c
a Given Direction
(xxj/^yyj/^zzj/v
lines is given
V(A 2 +/* 2 +v 2)
nx
n2
(AM^gWaWi)
.(10)
in
two
Points
portional to
(b)
A
(a)
'
2.2.5.2.
(9b)
lines
(9a)
are parallel if
lx l2
and they
(#*)
Consider the
1 m + 11^2
6= 1^+
cos
their
arise.
TABLE
2.2.5.3
11 #12 031
'
2XX4X
XX
f"
#41
.(21)
a xx aXi #31
aX2 #22 #23
D=
The coordinates
ct t
cc
= (a^A^+a^A^+a^A^j D
<*3=
in
which A u
is
the
'2
....(22)
44
2.2.
TABLE
2.2.5.3 (continued)
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 nonzero value. In entries (11) and (14) 8 may have any value.
Case
I.
D#0.
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
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.
7
8
Case
Ai
A2
Standard
shift
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
of intersection
45
2.2.
TABLE
Case
III:
D=0;
2.2.5.3 {continued)
A 2 =A3 =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
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
<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.
In the Tables,
is
made
given
Cartesian
in
most important
geometry.
2.2.5.5.
are
reference
vertices
....(23)
For
tion with P. J.
From centre to
vertex.
TABLE
(a)
Cube
V~%,F=6, =12
Dihedral angle=90
(1,1,1)
Vertices
these configurations.
2.2.5.5
Edge
is
..
Face diagonal
Body diagonal
Area of face
Volume
2V2
2V3
V2
V3
46
2.2.
TABLE
2.2.5.5 (continued)
(b)
Tetrahedron
F=4, F=4,
E=6
(1,1,1) (1,1,1)
Vertices
1)
1/(2 V2)
1/V3
1/(2V6)
V(3/8)
Edge
2V2
V6
057735
173205
282843
081650
244949
4/V3
2V3
V3
edge
Height (vertex to centre
c>f
V(2/3)
035355
020412
061237
1/V2
028868
086603
070711
230940
V(2/3)
081650
346410
266667
(V3)/4
1/(6V2)
043301
011785
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
141421
1/V2
1/V2
1/V3
070711
057735
122474
158114
086603
133333
070711
050000
V(3/2)
V(5/2)
(V3)/2
4/3
1/2
1/V6
040825
(V3)/2
(V5)/2
(V3)/4
(V2)/3
086603
111803
043301
047140
47
2.2.
TABLE
(d)
2.2.5.5 {continued)
Rhombic Dodecahedron
F=14, F=\2, =24
Dihedral angle= 120
(6 Tetragonal
Vertices
j
18 Trigonal
(L, .L,
Edge
(trig. vert,
to
1/V2
1/2
086603
070711
086603
070711
050000
1/V2
070711
1/V2
tet. vert.)
(V3)/2
Volume
(e)
V3
M
V3/
115470
2/V3
(V3)/2
.
V3
V(2/3)
081650
081650
057735
094281
307920
V(2/3)
1/V3
(2V2)/3
16/(3V3)
(o,
I > .)
(K)
(44)
(
(
(44)
(1, 1, 1)
(1, 1, i\
Ur,0)
T
,
2/
W3
V3
0,
V3/
tV3/
V3
Vertices!
,o)
V3
V3
V3/
Edge
tV3
123607
071364
rV3
ti/3
Centre to vertex
V3
173205
161803
40126
T2
093417
V3
5l74
137638
2(5
53/4
5 3/4
4rV5
f T
l/i
'
111352
079465
'V3
53/4
T 3/2
087622
tV5
1447214
=!db^ = 161803;
172048
262866
Area of face
T 3/2
T 5/2
T 3/2
Volume
130902
t 1;
t 2 =t+1;
15
At
766312
278516
3
t\/5=t2.
{Continued on next page)
48
2.2.
TABLE
2.2.5.5 {continued)
(f )
Icosahedron
V=\2,F=20,E= 30
Dihedral angle= 138 12'
(H)
Vertices!
(4'i)
s^w
_U
117557
T 3/2
093417
V3
VI
043301
066158
T2
(g)
079465
'V3
t\/
'
412023
3t
V5
fr=+^=161803;
4(5 1
218169
6
085065
51/4
20
Volume
Vr
1
2V3
4
51/4
095106
075576
Area of face
J_ 0)
S^yV
51 '4
105146
Vr\
0,
123607
080902
Centre to vertex
Vl,
(^I,
(i.,il.0)
K4)
Edge
1,0, 1)
_L_\
(0,
047873
5
)V^
253615
Cuboctahedron
(0,
Vertices
.A
16'
1, 1)
(0,
I
(1,0, 1)
to vertex
to
mid edge
Volume
0,
V2J
V2
V2
V2
V2
141421
141421
V(3/2)
122474
(V3)/2
2/V3
115470
V(2/3)
086603
070711
081650
1/V2
1/V3
070711
057735
face
V2
U, J_, o\
(1, 1,0)
Centre
Centre
Centre
Centre
VV
V2
u,
\
Edge
J_ _L\
V(2/3)
2
081650
2
086603
666667
(V3)/2
20/3
49
1/V2
(V3)/4
5(V2)/3
043301
235702
Differential
2.3.
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)
If V=<f>(u,v)
dx 2
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 =^. rrr+jiZ/^fV
2
d
ajKU),ax
f(u)/dx:2=
du d
du 2\ dx )
,,_.
(17)
(18)
<f>'(y)=d<f>/dy, etc.:
(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'
[/']*
'
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)'
(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[
8x8y dx 8y
8x \8y)
n\\dx n )
dy \dx)
differs
dx 2
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
d f .
1 / .d
l
u 2ll2+
+ 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.
2tt
\e imxdx=0
(4)
(m^O),
=2tt (w=0).
J
oo
(e)
Differentiation
C sinx
..
of an Integral
(5
(23)yjf(x)dx;
dx=
.
^=/(*).
a
b
(24)
y=jf(x,u)dx;
~J^
(25)
^/[^T^T
y= Ux,)dx;
da
da
da.
da
x.
*,()
For further
[2], [6][9].
o
00
Indefinite Integrals
2.3.2.1.
enough to be of
For such
value.
lists
00
,n
(7
'
to
.^
(2w)!
/^
2 Zn+1 a nn\sJ a
graphy.
(7.2)
Definite Integrals
2.3.2.2.
Jx^*,.^.
2.
00
sin"
(1)
x dx=
cos"
dx
jc
(7.0
J*V*rl^.
1.3.5... (1)tt
(n even)
2.4.6
its definite
2.4.6... (nl)
(
1.3.5.7
odd)
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
nx dx=Q
(all
[6][9].
The
integral calculus
and
is
[34].
definite integrals
(m=w)
2*r
Transforms see
tables of Fourier
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
2.4.
2.4.1. Definitions
rotation
is
required for
its
requires n p
definition in n dimensions.
and a
numbers for
vector
is
should be avoided
not commute, i.e.
its
(5)
(c)
tf2
=

is
a 2 =aa
defined by
....(6)
The
(d)
result
axb=bxa=c
order
second
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
is
a displacement, but
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
The
(g)
a.[bc]=v
.... (7)
is
....(Sa)
where
v=abc(\ cos 2 a cos 2 jS cos 2
2.4.2. Absolute
Vector Analysis
a.b=(ab)=ab cos 6
is Ivl.
(1)
a. [be]
if
commutative,
The
We thus have
= b. [ca] =c.[ab]=a. [cb] =c. [ba] =b. [ac]
(8c)
The
scalar product is
(h)
i.e.
The
there are
(ab)=(ba)
is
product.
vector triple product
is
nonassociative,
and
....(2)
ax
= (ca)b (ab)c
.... (9a)
c=(ca)b(bc)a
.... (9b)
[be]
(b)
[ab] x
(i)
6 is
sin
is
expandable as
[ab].[cd]=(ac)(bd)(ad)(bc)
(/')
c=ab
The
(3)
The
two expansions:
x [cd]=(abd)c(abc)d
=(cda)b(cdb)a
measured as a righthanded
52
.... (10)
....(11)
2.4.
(k)
The
Any
vector
x can then be
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)
where
(,) =;;
is
where
we
then
(18a)
*=W
....(19)
hi=(ha^)
(19a)
(hx)=hiXi
....(20)
(14a)
2.4.3.3.
same form
vectors a,
(17a)
in the
....(13)
The equation
(17)
x* =(*<*,*)
y=y<a
[ab]=0
form
x=Xiai
....(12)
The equation
written in the
c as in (13a).
their Reciprocal
Systems
It
has
the
( 21 )
(e<e t )=Su
theoretical interest
and
it is its
Any
own
vector
is
jc=x^
x =(xe
with
and
(22)
(22a)
t)
two vectors
is
(xy)=xi y i
system.
properties
(23)
Summation Convention
[&] = =[&]
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.
which summation
is
not
The
<f>
(*a,*)=8,
delta.
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)
(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
its
cylindrical coordinates
and
2.4.3.2.
Cylindrical
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.
coordinate system.
.... (29)
x=x ai
{
dV=sdsd<f>dz
....(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)
dummy indices.
for
It is possible to
dummy indices
at will.
Let us write
bi=<*i
(33)
tion
....(34)
.,..(2a)
The
A,.
....(2b)
'
2.4.3.5.
fc
Base Systems
H)
and
is
(3a)
....(3b)
a x x ax 2 a x 3
a^ a 2 2 a 2 3
_a3 1 a 3 2 a 3 3
_
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')
Tensor Analysis
The
a,*
To make our
2.4.4.
=1,
AV=V
and
then be
a< will
0<e<ir;0<(f><27T.
a,
inverse transforma
ak
is
dK=/ 2 sin0drd0dc
is
obtained from
the
....(31)
rR=rR[cos
....(lb)
in the
<f>
may be written
sin 6 cos
r,
is
x=y%
The coordinates x y
,
The
xx =r sin 9 cos
x 2 =r sin 6 sin
x 3 =r cos 6
#=/
co<z<co.
(la)
is
is
not required
2.4.
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
and (2b) the covariant base vectors are represented as column symbols in the matrix notation, since
they appear as a postmultiplier, while in (4a) and (4b)
the contravariant or reciprocal base vectors appear as
its
Bi
i
same
vector,
and
(8Z>)
its
B'J in the
doubly contra
two systems. In
....(9a)
ij
<x i
ma
n
j
(9b)
Bi^afA^pj
....(10a)
A^PWjt?
....(106)
....(5a)
and
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,*
/*W
....(8a)
ak then
ma "A
mn
i
A mn=Pm PnJ Bu
i.e.
A may
inverse
reciprocal to
bi
....(5b)
i.e.
Bj
{
is
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
and also
Here
x,
vector x.
x=Xia
x=y
tb
(6a)
out.
(66)
The
....(la)
x k =P k y t
....(lb)
B^PpV&ai'A*,,
We
factor.
The
matrix [p k
....(11)
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
definition
directly.
it
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.
components of a
and
in particular
tensor.
jk
.... (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)
(136)
Any
Aa=0
....(25)
relations
gti^attif)
gO=('a>)
\g\
The
gt
The
and
=gijx xi=g Jx xi =x x
i
.(15)
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)
and
similarly the
two
and
sets
a^gvaj
e rst
cyclic
=l/Vg;
*'=*>*,
.(28)
cyclic
inner product.
(20)
and
.(27)
permutation of 123
relations
Xi==gnxj
according to
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
....(16)
be covariant, and
gmn =gnm
[XYY=ermn Xm Yn
\
[XY] r ==e rmn X>Y"\
or
It is
*
since
the expression
=*%/jr*
will
coiOguxUPftxWXlgVxiXMW
Zw
three expressions
\x\
.... (26)
(21)
56
2.4.5.
2.4.
TABLE
2.4.4
(a'a,)=g i
Note.
a i =giiai ;a
and Reciprocal
D.
=g Jai
\=\/ (,g)a k
[aia3:
Mixed
E.
Note
Vector Products
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
+A nBn
&c=B A +B2 A 2 +
1
Bn A n
.... (2)
The product of
defined by
r.$=M )H
1
+M
2)il2
+(rA n)Bn = ri
....(3)
called the scalar product of r with the dyadic, with r
as prefactor and
as postfactor.
second scalar
product with
as prefactor and r as postfactor is also
defined, i.e.
is
+jr=A 1 {rBJ+AfrBJ+
is now clear that
+A n (rBn)=r
r1 =i.*=# c .i
....(6)
.... (1)
=4.f=f.* c
i.e.
&=A B +A B +
It
number of dyads,
It
a3
a2
iiBi
.... (4)
in
....(5)
57
Not
.... (7)
implied.
a a
aa
2.4.
The numerical
and
and that
The
scalar of a dyadic
s(^A)+(^ A)+
+UAM*c)s
in
which g
The
The
vector of a dyadic
nonion
[rx5].4>=r.[$x#]
W
+[sxA n ]Bn
....(156)
form
&=A B +A B +A 3B3
1
.(**>
of the
....(16)
coefficients as
&v=erp<,<f>
The idemfactor I
every vector into
is
pg <* r =e'Pcf>
pq a r
.... (9b)
itself, i.e.
scalar product
may be
of two dyadics
(11)
is
dyadic
*=2^,jj
and
,F
is
With
* _1
is
*.4>i=*i.*/
=2 ciA
and
it
it
.(12)
defined by
....(18a)
follows that
(*.*F)i=iiri.*i
.VJS^'VM^
and
*=*x/=/x* F
then
*=
If
*=#.(#.).
....(17)
if *=* c
said to be symmetric
is
defined as
follows.
1*1^0 the
follows that
K =0. It is antisymmetric if
and it follows that 4> 5 =#=0 and also that
written
&M!
If
.*H1V
....(10)
I=a a i =a0
of the dyadic.
rJ=I.r=r
If
(15a)
with
is
The
.... (14)
defined as
is
....(13)
= C.# C
(#.*F) C
.<&*)
is
follows that
defined by
VsgHiigi^ViW
it
/.*=*./=*
defined as
is
....(186)
TABLE
2.4.5
Note. The dyadics for the corresponding improper rotations are obtained by changing
(n) s = 1 +2 cos 1njn
()s
Nonion Form
(n) F
General Dyadic
I=a1 a 1 +
luuI
2=a 2a 2 a za3 x a x
u=a2 j\a2
u=a3j\a 3 \; gu=g22
1.
V3
^rlXU
111
3
UUI
uuIxu
1
*r V3,
uu+I~Ixu
111
,
a2 +
Axial System
Any
(n) s
axial system
1
V(3)
4=a 3a3 +a 1 a 2 2 !
4 x sa 3a 3 1 a2 +a 2a1
= 33
'>
gl2
==
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
g23
23=3i=0; gi2=h
= gz\
1
V(3)
2.4.
lies
*=*c_1 l*H*d=i
;
09a)
(196)
<f>)
with
2.4.6. Parallelism
*s=(l+2cos<)
is
Note that
* K =2sin<
and
is
(19c)
proper, if * = 1
The transformation of
the
improper.
u .&=&.u=u
s=A.r
The same tensor operating on
It is
is
represented in
....(1)
r as a postfactor will
t=r.A
....(2)
TABLE
2.4.6A
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
MH
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>
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 ]
MM'd W
MhM
MM W]
WW [A
WM [An]
[A*>]
,]
2.4.6B
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.
2.4.7.1.
....(3)
same
travariant component.
s
the origin
is
(1)
These contravariant components are simply the fractional coordinates usually used in crystallography.
has a magnitude
2.4.4(15),
2.4.7.
is
variant components
(a%)=^
we
Angles
An atom S P
st r
i.e.
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)
=gijstVsfi j
....(3)
which
....(4)
st&^tx'sX*
The angle
TABLE
<f>
tsu
atom
at the
2.4.7A
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
i2=a
cos a
cos a
a\\ cosa)(l+2cosa)
(lCOSa)(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
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
+g 32 x3/Vg 33
Wg 33)*3
* 2 = VigJgg 33)*2
(5)
v3_
are given
....(13)
2.4.4 (21),
sXi=gij(sXj )
(3)
Unit vectors
st r $u r
(8)
we may
results
1/a
[a]=
....(9)
Example
In a particular case
54).
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
1279200
inverse
562700
[(*]=
414368
and
[*>[*;][&']
(cf.
xl HVgidx 1 +g12 x z
X=
Z=
2
....(15a)
inverse
01777146
....(11)
its
(A)
1069965
"00781739
33
....(146)
l/(csinj8)
page
\\b
_l/(atanjS)
(cf. 2.4.4,
....(14a)
csin/3
ft
b
c cos
set
/?
0"
'a
[0]=
A+c sin
j8
may
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 nonorthogonal 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
becomes
(5)
only in
triclinic lattice
and
of
i.e.
The formula
2.4.7.2.
00302746
(Ai)..(15fc)
00934610
down
In this problem
directly as
We
i.e.
/Vgu+g31 xVVgu
we
....(12)
61
2.4.
bond
The
tabulated as follows
c3
00458
00142
01332
02722
00113
00249
01627
01955
01684
00682
01849
02616
vectors from
following table
C6
Ay
AZ
001097
078215
107210
079880
088963
^6 ^3
110919
035056
017655
099721
t/5^6^3
0557288
0551808
0384944
074952
153167
180182
072972
197837
279903
Direction Cosines
176127
146069
234762
132713
0008266
0589354
0807833
120859
0660935
0736089
153219
0723925
0228797
0146079
0650840
bond angles
<j>
Bond Angles
110008
and
C6
014011
(in
2.4.4 (5)
of coordinates are
r2
From
cos<
sets
099727
Bond Lengths
c6o 5
C60 6
The two
011192
010095
091072
Coordinate Differences
AX
(12)).
The
and
2.4.7.1 (1 1)
Z by the contra
(cf.
0641581
0642600
0639464
0461798
0457630
0460219
<t>
0612468
0614524
0615860
12387
12349
11264
36000
This
An
covariant components,
i.e.
[A]=[p][#]
(cf.
is
Rotations
matrix
[p]
2.4.4 (7)),
62
as postmultiplier,
[v'][p]
i.e.
...(16)
2.4.
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
we
first
recognize that
e x =ax \a x
(17)
e 3 =a 3/a 3
is
[y
"1/fli
M=
we make
in (16)
and
its
2/( x V3)
....(22a)
l/a s
inverse
MMIP]
and
l/fo V3)
.0
....(18)
[**][ !"][]
(2i)
'H^vi"*)/"'
[*]= [*][P]
...(20)
ax
m=
and obtain
bh
(V3K/2
....(22*)
az
The
....(19)
TABLE
and 6
2.4.7B
Note that the inverses of these matrices are their transposes and that the matrices for h are obtained by changing
the signs of
all
COS a sin a
Matrix for
~1
n.
[/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_
TWl)
{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 Wzkwvkr
"
I
2
WikWVk)
K4 2 +i)
My +(v 3)/ }
3
[001]
My (V3)/i} Kk
3
63
+i)
v2ol
2
v^i
2
_Myi+(\/3)/2 >
0l_
"0
[111]
"0 10"
[001]
.0
0"
2
1_
kk~k
kk+k
0"
ol
^ 1
[001]
"0
0'
01
[001]
2
1_
.1
0.
2.4.
by the matrix
"
[p]=
1
$s
"
(V3)/2
(V3)/2
&
3^
1
and
....(23)
6~ x =
...(26)
in
I"
PltMMM
K*+l)
1
tities
matrix
to be
"
Kj1)
for the
3^ 1 1
6= 1
jc
1
,
x2
and
(7)
and the
(/Jx+Z^),
and
2.4.4(5)
(cf.
specific,
ordinates
....(24)
1
well to remind the reader that covariant quanare transformed as postfactors by the inverse
It is
.(25)
et seq.
see [35][40].
64
2.5.
Fourier Theory
if>
2.5.1.
A
to
Orthogonal Functions
of functions
set
tjj
a< x< b
n (x)
form an orthogonal
set
.... (1)
S mn is the
of
[Nn Nm (ba)]iJMx)L(x)dx=S nm
Kronecker delta defined by
be unique.
will
8m=0(m^);=l(m=n)
(2)
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
[ba]^n,(x)\*dx=N
(3)
r>
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 = [(ba)]
where
(f(x)tfn (x)dx
.... (4b)
The
a
b
= [fe] 1 f/(x)^2k 2
J
a
set
from the
crystal
any
orthonormal for the range 0<jc<
page 73.
of functions
2 cos 2nnx, \/2 sin 2nnx,
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
nondenumerable 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
[ba]i(\f(x)^an Mx)\ 2 dx
J
...(7)
e*0
orthonormal functions
65
We
FOURIER THEORY
2.5.
The important
^'r=^Nn
tx 'l 2
<f>
n (ax)t"ln
oo
fr(x)8(xx )dx=f(xQ)
(8)
....(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
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^SixxJdx^
.(6)
(f>
A=
V' 2 n n\
need not
but need only include the value x
at which the delta function is nonzero.
The delta function may be defined otherwise than
above. Thus we may write
(9)
Note that
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>
JV=2(\A0/
more
generally
Nn
larity
ld n T\
a special case
is
i>
of the singu
[63].
.(12)
(<XX)
<f> n
equals zero in
>
(H)
or
._.
(7)
7V2 2 =8(V^)/
iV3 2 =48(V^)/
nNx
TTX
JV*oo
is
defined
by
<j>
S(x)=
The
in
2.5.2.
2.5.3. Fourier
Transforms
..(la)
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
a)=^^ 2/a2
atl
multiple integrals.
D(x,
Lim e
first.
integral
oo
Basic Mathematics
The function F(u) defined by
2.5.3.1.
\D(x,
<x)dx=l
'
(!*)
oo
is
if
we
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
and
oo
S(x)=
shall
.... (la)
00
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)=Ti[F(u)}
T we mean
....(2b)
multiplication
(i").
kernel e s
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)
0<x<co
is
defined by
.(4a)
o
oo
formulae
F (u)=2
and
A8 and A9
.(4b)
(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
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
page
81).
2.5.3.2.
brief table
and a
(8)
list
appended.
The Fourier transforms of three special types of functions are of particular importance in crystallography.
oo
many
oo
infinitely
is
A if
There are
....(11)
oo
a real function of x,
dx =j\F(u)\*du
to $F 2 (u)du.
Thus
is
....(6a)
If f(x)
.... (10)
00
oo
and
.... (9)
oo
oo
oo
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
(8).
67
2.5.
FOURIER THEORY
TABLE
2.5.3A
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(xx
e2
6.2.
7.
f8.1.
e
2wfa
W/ux.
^(w)
F(i/
*/(x)
^(T)
/1(*)
JFiuvMrid^JFWGiurDdr,
f(x)g(x)
00
00
t8.2.
00
00
F()G()
J/fokOc,)**,= mxv)g(v)dv
00
00
00
f9.1.
f(x)g(x)
\F(u+7J)G(rj)dr}=: \F(rftG(vu)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)
68
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(wu
g2iriuxt
oil
?<f>nW(2n)u}
Note A
HnOnuja)
Note a
00
/If
'^{e^dxl}
,Wj8M
f?
3.
f(x)~a,\x\<b
=0,
4.
2ab
*
NoteB
sin 2Tntbl2nub
>b
/(x)=a(lx/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<Z>/3
=(2>al2){\2\xlb\+xW), *>/3<jc<6
=0, jc >b
6.
f(x)=a[l6\x/b\*+6\x/b\*}, \x\<bJ2
=2a(l\x/b\)\ b/2<\x\<b
=0,\x\>b
7.
8.
Note b
ma[l3(x/b)*+2\xlb\*\, \x\<b
=0,
9.
ab
*>fc
mibimb
cos
/(x)a[l6(x/A)+8jc/ft3(jc/A)], *<*
rrub]
{7TUb) z
nub
Note B
=0, x>6
10.
Note b
f(x)=ae2*ixl\\x\<b
=0, * >&
Aa sin27r^(t/+1/A)
(wA+ 1)
7T
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)
=0\x\>b
11.
(t/A+ 1)
,Aacos27ru6
ael*l
FOURIER THEORY
2.5.
periodic
function
Example 2
is
dy
fx =~2x
jc
(a) Fourier
single
A/"(
A/< 1 )=2
A/< 2 >=2
:[sin
Note
that
(12)
Jd,
Lim
)dx=% and
;[sin
distribution
is
Example
F(u)=^f (u)e
2 " iua i
...(13)
3.
(27TZM)
This
e ^'" 4 e
^iu
2<jc<1
Kx<0
0<x<l
\<x<2
We know
continuities.
Lim
{/() (a,+e)/<>
not
fa*)}
(n)
at a t
it
2<*<l
Kx<0
can
A/< >(a
This
t/TTl1J\
(2Triuy
IttIIJ
2niu
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(46x 2 +3x 3 )
A/( >(1)
1
F(u)
(c)
(2iriuy
other discontinuities
2+e 2 ) =
\>\x\
=1
2ttm
2>*>1
A/< 1 >(1) = 1
=2 No
\x\>2
3
f(x)=l\x\
f(x)=0
Af<U(0)
f(x)=(2+xy
=l[46x 2 3x 3 ]
=%[46x 2 +3x 3 ]
=i(2x) 3
0<x<\
\<x<2
function may of course
....(15)
(277W) 4
jc=1
dif
as follows
{2rriuY
x=l
x=0
have
from the
difficult
....(14)
Example
will
A/(") (,)=
*l
which f(x)
Discontinuities
is
The discontinuities are clearly all in/(3 >, and since F(u)
There
is real, f(x) must have a centre of symmetry.
If
then
given by
(b)
that
(2ttu)
is
(2ttu)
j=i
where f(u)
i.e.
/>(*)=2M*tf*)
= 2
A/< x >=2
= 2
dx 2
may
at
lx>l
distribution
x =\
By a
cPy
=0
discontinuities.
sin7rw
method
TTU
70
(see [63]).
FOURIER THEORY
2.5.
2.5.3.3.
Fourier Transforms in
Dimensions
Two and
set
up our
definitions in such a
manner
that the
of/ and
physical dimensions
Three
x=^x a
i
(16a)
in three dimensions
is
ex
pressible in the
00
of reciprocal length
\F(ux u 2 uz)e~
/(*i*2*a)=
is
u=Ju^*
defined as
....(16b)
....(15a)
and
its
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
oo
oo
F(u) = f i L(x)e 2
xdv
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=(ss
space.
The mathematical
properties of threedimensional
Fourier transforms are in every way analogous to
those of the onedimensional transforms, and every
made
explicitly.
i[ f
....(lib)
2,7
Note that the argument (h.jc) of the kernels e M x
must always be dimensionless.
'
by the reader.
In our discussion of the Fourier transform
oo
oo
^) =
result
are
we have
TABLE
2.5.3C
entries of
are obvious.
/(*)
F(u)
00
1.
00
\F(u)e 2
/(*)=
j
3.1.
Ffra 1)}
3.2.
F(au)
10.1.
&(x)ldx t
ImUiFiu)
10.2.
2rriXif(x)
dF(u)/8Ui
71
is
i.e.
a=l.
2.5.
FOURIER THEORY
s,
(a) Cylindrical
2w
00
<f>,
00
r, 6,
<f>
Z)JQ (27TsS)e
2 " izZ
SdSdZ
.... (18a)
f(r
0,
<f>)
kW
> $) e
R 2 sin 0dRd0d&
8(xx
<
.(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
<>
'
**
2j?[cos9cos+sinflsinecos
o o o
TABLE
Some
2ir
tr
<x>
Ooo
e~ 2n u
.... (186')
is
to a given pole
00
1.1.
(6)
....(18)
.(186)
Z)eWsSco*(*' +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>,
00
2.
If f(s,
<f>,
f(s,
[1]).
form
\F(S)J (27TsS)SdS
/C?)=2tt
,2j;
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 (277W 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
2ttuJ)x
/(jc)=a, ^ 1 <6 1
and5 2 <l
=0,\x 1 \>b 1 or
3.3.
f(x)=a
=0
4.
/(jc)=a(lr)
=0
5.
/(*)=a(l/ 2)
=0
(Sab x b 2 b 3)
>l
/ 2
<1
(477a6 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)
2ttU^
(2ttS)
2nu3b 3
)(2^)4
(2^?
[2(l cos
^R)2nR
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
If
00
set
0<x<l.
f(r, 6,
If in (1)
Q)JQ (2irrR
sin d sin
6)e
9 9
2nirR
parts,
we
its real
and imaginary
i.e.
F(h)=A(h)+iB(h)
00
R 2 sin 0dRdO
.(\9a)
and
if f(x) is
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)
2nrR
....(2d)
a real function
00
sin 2nhx
.(3a)
with
A(0)=\f(x)dx;
A(h)=
2.5.3.4.
tion of onedimensional transforms. Fourier transforms for "atomic functions" have exactly the same
properties as the onedimensional 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
\\Rx)~%F(h)e
^\
dx^\\f(x)\ 2dx~y\F(h)^
....(4)
and the
partial
sum is
Z\F(h)\*<
h=n
\\f(x)\
dx
....(5)
Basic Theory
2.5.4.2.
is
also have
If fix)
mean square
We
Bessel's inequality
2.5.4.1.
....(3b)
f(x)^F(h)e
f(x)=^F(h)e*
...(la)
....(6)
h= oo
h oo
00
F(h)^jf(x)e* *dx
i
Since
(lb)
oo
i%
The functions
negative integral
2 " ihx
J^(u)= Lim
in
a*Q
73
oo
J h=~
oo
(7)
2.5.
FOURIER THEORY
TABLE
2.5.4A
Note,
(a)
f(x)
a real function,
is
(b)
F(h)
/(*)
l
oo
f(x)^F(h)e~^ ihx
1.
2.
4.
f(x)
5.
f(x)f(x)
6.1.
f(xx
8.1.
f(x)g(x)
F(/*)F(A)
)
00
^F(k)G(hk)
k= oo
F0W)
8.2.
9.2.
10.1.
Now
jf(v)g(x+ V )dV
Rh)G(h)
#/<**
27rihF(h)
the integral
oo
= L *
2
I(u, a)
+2(/0*jx
r=xa
00
coefficients the
"" L
dx=~e
a'
form
in the
00
by 2.5.2
(2)
is
form
u^ua*
....(8)
Now
(lb).
00
I(u, <x)=e
....(10)
(page 66):
....(11)
Lim
and
(7)
I(u,
<x)=S(uh)
becomes
J^(u)^F(h)8(uh)
h
....(9)
oo
F(A)i [f(r)e^ ih ^ a dr
.... (126)
.(12a)
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
at
(a)
N Equidistant Points
series f(x)
of period a
to be
is
at the
2.5.4.4.
Series
is
summed
an integer
series
then
oo
Arbitrary Function
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>
(ra/N)
....(15)
are
N/4
''
AWa
c e (ra/N)=^C(2p) cos
( l3a )
InZprjN
p=0
Then
JV/41
CO=
J,<f>o(x)e
a J n = oo
2 " ihxla
If
aJ
oo
dx= L^e^'l'dx
=<P
a
(h/a)
.(16)
N/4 1
AT/41
....(13*)
(ralN)^S(2p+\)
sin
2n(2p+l)r/N
<f>
The way
in
which
C(h)^[A(sN+h)+A(sNh)]
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 threedimensional series
S(h) =J^[B(sN+h)~B(sNh)]
s= 00
C(0)^A(sN)
(b)
this result is to
00
its
c(^)=2a[{2s+\)NI2]
Discontinuities
The
1Z\
*/<'> fa)
.,,,
(2mh)
s=oo
in 2.5.3 (15):
2nih
....(17)
00
as
is
(27Tih) 2
Note
A/Wfa)
{lirihY
It is
make no con
.(14)
the range
0<r<N/4,
since
we have
f(ra/N)=c e +c +s e +s
Various
(fH
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.
*~e
Co
(e
S e ~rS
.(19)
~\S e
[(Nr)a/N]=ce +c se s
[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
ll
...
>
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
the
For
If f(x, y)
is
real
we have
series.
F(hk)=F(hk)
....(26)
.... (27)
(b) Calculation
known
at
N Points
of period a
is
known
at the
The
....(20)
sin lirihx+ky)]
oo
....(28)
all
are handled in terms of the component onedimensional series. The application of Fourier transforms
and are
many
JV/4
k=
In almost
oo
series (24a)
=
..(21)
JV/41
Se (h)=^s(2q)
sin
27r2qh/N
N/41
S (h)=^s(2q+l)
f(x,
sin 2iT(2q+l)h/N
j)=
VV CC(AA:) cos
2Trhx
cos 2rrky+
h,k =
<?=o
oo
^ysS(hk)
2nky+
h,k=l
c(r)=f(ralN)+f(ra/N)\
s(r)=f(ra/N)f(ra/N) )
oo
(22)
^>J?SC(hk)
sin
2nky+
(29)
A=l &=0
..(23)
(Zh} = SJLh)+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,
CC(hO)=2A(hO)
SS(hO)=0
CS(hO)=0
SC(hO)=2B(hO)
SS(0O)=CS(0O)=SC(0O)=0
....(30)
hx+k^dxdy
.... (246)
The Fourier
may
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 2nky
.(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
CC
....(32a)
ee
and
S(x,
best illustrated
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,
2nhx
S(x, k)
eo
2g
gm
2m
oe
2g
gm
2m
2m
gm
....(32b)
C
C
C
2g
Example 2
oo
C;
m in
Ov;
in v;
and also
=c e S+c
S$~x, k)=c e Sc
S(Hx, k)=c e Sc
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 Ss S
S~s e Ss S
(i.e.
0, 0,
H).
eg
cm
cm
eg
eg
cm
cm
gm
gm
summations
in
eg
Expansion
There are in
gm
.(33b)
2.5.4.8.
gm
Example
Plane group
6 at 00.
p6mm
CC
79
2.5.
FOURIER THEORY
TABLE
2.5.4C
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
00
eo
oe
SC
symmetry element
indicates
eo
oe
(
+
+
00
+

_i_
will
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.
2.5.4.9.
m'g'
is
There
_
+
If the
axes
will
f(x, y,
summed
z)^^F{hkl)e 1 ^hx+ky+lz)
h,k,l=
in
.... (34a)
which
i
three subunits will not necessarily coincide with respect to the orthohexagonal cell. However, if data are
F(h,k,l)= [[[f(x,y,z)e
^hx+ky+lz)dxdydz
.(346)
FOURIER THEORY
2.5.
The Fourier
may be
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)
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)
variable
<f>
<j>
are integers,
positive,
negative
Then
or zero.
The column
will
rise to
Hi
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
17
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 sixtyfour 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,
9.1, 9.2
.... (35)
we have
A(h, k, l)=A(h, ,
i.e.
Properties of Convolutions
2.5.4.10.
written
ifix+vMriMnFMeW'+rtgWdudn
= jF(u)e 27riux Sg(v)e 2niun dr)du= \F{u)G{u)e 2" iuxdu
consider
which
j =
oo
...(39)
hj
It
oo
ih  x
dx1 dx 2 dx 3
o
oo
^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 wholenumbered 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>
<f>
which
V is
volume of the
triplet
at
be the function
itself
or
its
inverse
in
may
a*
before.
81
valid.
FOURIER THEORY
2.5.
TABLE
Forms
Note
The
first
2.5.4D
Formulae
entry corresponds to
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
2.
3.
capital
and small
letters.
Reduced Form
Convolution Integrands
Transforms
F(u)G(u)
Av)g(xv)
Axv)g(v)
Av + %x)g(rihx)
F(u)G(u)
Av)g(xv)
Axv)g(v)
f(Q
+ \x)g(T)\x)
F(u)G(u)
Av)g(xy)
Axv)g(v)
Av~\x)g{r] + \x)
F(u)G(u)
Avteix^v)
Axv)g(v)
Av+lx)g(vlx)
F(u)G(u)
An)g(xrj)
Axv)g(j})
AvHx)g(vlx)
F(u)G(u)
Ai)g{xn)
Axv)g(v)
AvHx)g(rihx)
F(u)G(u)
fQg^v)
Ax^v)gQ
Av+hx)g(v^x)
F(u)G(u)
Av)g(xy)
Axv)g(i)
Av~lx)g(r) + lx)
F(u)G(u), etc.
F{u)G(u)
ffagix^v)
Axv)i(v)
AlHx)g(r]ix)
F(u)G(u)
Av)g(xv)
Ax^vMv)
Avix)g(r)+lx)
F(u)G(u)
An)g(x^rj)
Axn)g(n)
AvHx)g(vlx)
F{u)G{u)
Av)g(xr})
Axv)g(v)
Av+ix^iv^x)
TABLE
Forms
Note. The
entries in
2.5.4E
for Autoconvolutions
each block reduce to the same form for real functions, in which case the
first
two blocks
Convolution Integrands
Transform
F\u)
Av)Axv)
Av)Ax+i)
F(u)F(u)
Al)Ax~rj)
An)Ax+rj)
F\u)
ftofcv)
Al)Ax+ri)
Axv)Av)
Ax+v)Av)
Axv)Av)
Ax+v)Av)
Av)Ax+v)
Axi)M
Ax+v)Av)
Ax+v)Av)
F\u)
Ai)Axv)
F(u)F(u)
Ari)Ax~v)
Av)Ax+v)
Av)Ax+v)
F\u)
Al)Ax~ri)
Ai)Ax+i)
F()
F(u)F(u)
Av)Axv)
An)Ax+n)
Axn)Av)
F(u)F(u)
Av)Axv)
Ai)Ax+ri)
Ax^An)
Ax+v)Av)
Ari)Axri)
Ai)Ax+v)
Ax+i)Av)
Axv)Av)
82
FOURIER THEORY
2.5.
in the origin or
doubly infinite, while for periodic functions the integrals are usually taken over a single cell.
integrals are
N
MN
functions.
tion
TABLE
322).
2.5.4F
M
Typical Case:
The
F(u)G(u)=^
functions
lists
(e.g. Fi{u)Gj{u))
Fig. 2.5.4
Assume
form
Transforms
fix)=^fi{xa x)
and
(*)=]>Wx6,.)
Transforms of
Convolution
Atomic Functions
....(42)
Location of
Convolution
Atomic Functions
(p. 70),
F(u)G(u)
F(u)G(u)
F(u)G(u)
F(u)G(u)
and
G(W)=2^(")e2
'"
'r,
''
....(43)
83
FMGM
F^Gjiu)
FiWG&u)
FiWGM
di+bj
<*ibj
ai+bj
dibj
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
who
random
the
x,
it is
f(x).
It is
commonly
sufficient to estimate
(a)
The
probability that one of several mutually exhappen is the sum of the separate
mean and
The
probability of the
S and
Probabilities
only the
tion problems.
is
is
T,
is
(conditional) probability of
The
that
known systematic
T has
S on
the assumption
happened.
2.6.2.
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
2>=i
t.
let p { be the
The normali
(!)
84
is
over
all
possible values of
i.
2.6.
STATISTICS
Measures of Location
The three most important measures of a
2.6.2.3.
f(x)dx=l
...(2a)
!
typical
jf(x)dx=i=jf(x)dx
...(11a)
natively be written
For a
!f{x)dx=\
.(2b)
=yi
or
and
i=l
00
fc(*)/(*)<&
Xj
....(3)
for discrete
oo
Also,
if
the median
\xf(x)dx
(4)
E(a+b)=aE(0+b
Theorem.
are
....(5b)
random
variables,
E(ZV )=E(0E(V )
whether
is
The lower
x
....(7)
that value
(f(x)dx=i
.(8)
moments
for
which
....(\2b)
or
2.6.2.5.
Measures of Skewness
distribution
is
symmetric
if it is
symmetric about
are
=a o=l ^=0;
f(jc/w)'/(*>/jt
ix 2
=a 2 m
Wrl+l0W
a r 2
all
the central
(10a)
and generally
J
xu
The
the
^r=r{
that value
\f{x)dx=l
....(9)
is
00
xu
moments about
are the
/*r={("0'}=2/* #)
f*o
....(12a)
oo
or
oo
central
at
for which
relations
only one
is
xi
and the
(s.d.) a.
The
and xjJrX
ju.
Moments
ar ^E(e)^x/Pi
=l
x,
....(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(gm)=0
q
...(116)
E($)=m:
Theorem. If and
independent or not:
is
The modes of a
further, since
2a>I
5>=i
or
is
i=\
is
x5
ever,
oo
m=E(^)=^x p
if
'=7
2a<I
g(ij)
E{g(0}=]>,g(Xi)Pi
quantity
(10b)
skewness.
85
fxjcr
is
coefficient
of
2.6.
STATISTICS
Meanmode=3(meanmedian)
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)
semiinvariants or cumulants k.
in Fig. 2.6.2.5
log
<f>(t)=
<f>
2 (t)+
log
<f>
n (t)
....(18)
mode
is
the
sum
W + K W+
+K r (">
.(19)
This relation
is
semiinvariants;
three
Fig. 2.6.2.5
m=m +m +
2
2.6.2.6.
Characteristic Functions
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 33a 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
oo
a 2 =<r1 2 +a2 2 +
.(21)
s
the central
moments
are
probability distribution
....(22)
oo
oo
.(15)
2.6.3.
oo
2.6.3.1.
characteristic function
<f>(t)
<f>
ment
is
...(i)
(?K
The corresponding
1, 2,
.,
r,
.,
n with
probabilities
r
1
n
q ,nq" p,...,(j\p g"",...,p
expansion of (p+q) n
The mean of the distribution
a 2 =ii 2 =npq, and i* z =npq(qp).
.
.(16)
is
m=np;
the variance
2.6.
STATISTICS
Distribution
2.6.3.2. Poisson's
*=&+&+...+&
probabilities
Ar
m=m +m +
A
'3!
2!
number of experiments,
in each of
which there
is
2.6.3.3(a).
+m n
mean
(7)
o*=a1 *+az *+
+on *
....(8)
happening.
and variance
r\
The
....(6)
e~ x Ae~ A
,
/(*)oV(2tt)
(xm)''
2<x
(^)
exp
~"r
(2)
2^
The mean
deviation,
of a normal variate
[2J
This is known as the x 2 distribution with n degrees of
freedom.
a=07979a
IT
The mean
range
or probable
2.6.3.5.
The
=2.
Distribution, or Student's
variance
1,
and
if
V^pt'/n)*
(4)
the variable
rl n 2
2 2_L
a'=a
l CTi
2_
+0n <V
(C\
,J=
(P'rf
.(11)
the
.(10)
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
is
(9)
22r
is
semiinterquartile
_*
is
E(\tjm\),
JThe
2.
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,
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
=2
and
l=%li
The
/(*,*)=
variable
277CT 1 O 2
2 m
2
F=
by
As
2/
The
Uru)
{mx+n)
x+dx) and
(y,
We
line.
obtain
which
is
....(1)
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
>
xm
ym
a2
Oi
....(11)
a ^m 2 bm 1
is
(4)
are
In particular
and
ym
cc
.... (3)
rs =E(?, r) )=Ux yf{x, y)dxdy
The mean of the distribution has the coordinates
(m t m 2 ) where
central
and
for
b= n = P?*
distribution are
s
=. w =E()
minimum
^20
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.
Multidimensional Probability
o
(9)
oo
E{qg(OY
q
00
and
00
y+dy)
defined as
the
mean
00 00
ct
(*)= :
is
y)dxdy=\
mean and
is
is least.
The
continuous.
the
It is
avoid repetition we shall consider the probability distribution of two onedimensional random
on
J/(x, y)dy
a single
To
q,
q
2 (x) is
Distributions
and
i.e.
Twodimensional Probability
variables
mean of
where
Multidimensional Distributions
2.6.4.1().
2 (x)},
..(13)
2.6.4.
1
'fr)
Regression Curves
>co the
of x 2 /
)''
..(8)
The corresponding
fined
l(xm xy
)*
)l
2.6.4. 1(b).
(12)
f(x)=m 2 n!2
(l
Ipjxmjjymz) (ym 2
/<
P^CT
12
Distributions
and
is
....(6)
full
x2
We
,
.,
.
xn ) of n one.,
2.6.
distribution are
dom variable
,=&*... &')=
.....
J
STATISTICS
xnrnf{Xl
1
.
J**/
r 1 +r2
where
+rn
is
The
lt
xn)dx x
m = lx f(x
.,
dxn
.(14)
*i X2,
moment.
xn)dx 1
.dxn
(15)
central
mean m(m x
used for
.,
xn
are
.,
are
.(16)
)
if
positive definite.
If y)=a1 i; x +a 2 i; 2
+an
n , the
variance of
2 ^Ea a x a
The
'XiXixV
rrt
It
multivariate
is
..(17)
17
may be shown
that
distribution
E(s 2)=
(3)
.
.(18)
may
For
sample
all
accuracy of the
We
tributions.
2.6.5.2.
Analogous
tus
of
is
large
it is
dis
mean and
variance
unknown
results.
results
Sheppard's Corrections
When n is
single measure
thus
large n this
effects
The estimated
is
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 ^(XimdiXimi)}
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
variance
systematic errors.
is
P
89
~&h 2
....(5)
2.6.
STATISTICS
ing that
corrections.
Small Samples
2.6.5.3.
When
we
are considering a
methods
several
is
random
variable
xm
t=
.(I)
x=a/n being
e
Vrr
(a!)
The
is
a normal
ment
no
longer, as
it
unknown,
....(6)
quantity.
xm
2.6.3.5)
involve the
n 1
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
099=L
iif)dt
(2)
does not
in discussing the
The
discussed further in
Statistical Inference
2.6.6.1.
fixed,
+t
with
(7)
is
of x,
mean
is
t=
the
lies in
precise estimate of a 2
is
is
mean
sn _ x (t)dt. [This statedoes not imply that the true mean has a pro
probability of a
S =J
2
of
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
(p. 94).
to
is
2.6.5.1).
90
2.6.
is
is
normal.
the true
On
STATISTICS
When
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
of Systematic Errors
and
in both.
inference
is
and highly
hypothesis. However,
significant
the probability
P that
P=\
The
values of
f>/
the variance of
In practice
2
mean with
levels
'
'
variance ll(l/s a
(4)
/=l960
=2576
r=3291
f=3891
possible to
m
'.
"<ft"+o
'
the true
*,
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)
replace aa 2 jn a
sa
i>=0l%
jc is
1/(W+A 2)
then
P=001%
>
H>$*)l&$
is
P=5%
P=l%
'' (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
x=
The variance of x
ing estimates ur of
(9)
mr
+Wn
....(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)
(rl.
.,*)
When
....(15)
generally, if the
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
m is
+wn xn
mean
....(8)
sum of
deviations be a
=a/w
where a 2
weighted
and
the
if
an approximate
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
To
save space
linear case.
we
errors.
Finally,
known
are any
the
linear
A i=gi+Z a ir Ur
...(16)
/=!
where g t
function of one or
Accordingly
~=a
8u
(17)
ir
may
be written
?p rs us = c r
...(18)
where
i=\
2.6.6.4.
and
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.
92
2.6.
The
known
STATISTICS
as the normal
equations.
....(20)
A^lxi+myt+nzip
s=\
is
and
(b rs ).
Ix+my+nzp=0
which
....(21)
is
residual.
It
E(ur m r) 2 =b rra 2
(22b)
is
(ZwiXi 2
zz&*?
n k
(23)
EWiXiZt
variable
..(24)
when
(26)
J
(Az^Zi+LXi+MyiP
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
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
IiWiZi
there were
As an example of the
^W^Zi
ZwiXiZi
Sw^
is
s'
(just as
XwiXtyi
Shw, Snyy
/*
/=ur m r
(b rr)h
are not,
by a
....(22a)
....(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
W^/o ^)
(25a)
/,
In orthogonal coordinates
ur =^b"cs
where b rs
sum of
distances
b x =^w txt
b =2,Wi
....(286)
c x ='Lw i x i z i
method of
C n = 'LWiZ i
by n=(L 2
plane
and
is
in (28a)
The condition
in
in the first
last
equation
two equations.
93
STATISTICS
2.6.
2
x AS A Test of Goodness of Fit
2.6.6.6.
significant figure in b xx or b yy
The method of least squares
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
2.6.6.5.
the
number of observations
in each interval
and
/,,
determination of
nPi)
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
2.6.4.2(18).
TABLE
As with a 2 \n in
matrix
is
The
The
estimates.
Section 2.6.6. 1
is
T 2 given
the statistic
The
P%
value
2.6.6A
tv
of the
Distribution
tv
tp
as a function of n
and
Degrees of
Freedom n
by
T2 =2 jtaViXimMxim,)
Significance Points
of
P=5%
P=l%
1271
430
63662
3159
1294
....(29)
P=01%
=1 7=1
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)
...(30)
in a particular
318
278
6366
992
584
460
257
403
686
6
7
245
371
596
236
350
540
231
336
504
9
10
226
325
478
223
317
459
12
14
218
306
432
214
298
414
16
212
292
402
18
210
209
288
392
284
385
30
60
204
275
365
200
266
346
00
196
258
329
861
ro 2 =2
distributed like
F (Section
n=qp. Tables of
6.4a).
2.6.3.6),
with
Here
m=p
and
many
(31)
nPi
i=l
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
Xp
as a function of n
and
is
P%.
Degrees of
Freedom n
i>=99%
P=95%
P=5%
P=l%
P01%
00002
0020
0115
030
055
087
164
1259
1681
2246
124
217
1407
1848
165
273
1551
2009
2432
2612
9
10
209
332
1692
2167
2788
256
394
1831
2321
2959
2
3
0004
384
664
1083
0103
035
599
921
1382
782
1134
1627
071
949
1328
1847
114
1107
1509
2052
11
305
458
1968
357
523
2103
2472
2622
3126
12
13
411
589
2236
2769
3453
14
15
466
657
2368
523
726
2500
2914
3058
3770
16
581
796
2630
3200
3925
17
641
867
2759
3341
4079
3291
3612
18
702
939
2887
3480
4231
19
763
1012
3014
3619
20
826
1085
3141
3757
4382
4532
21
890
1159
3267
3893
4680
22
954
1234
3392
4029
4827
23
1020
1309
3517
4973
24
25
1086
1385
3642
1152
1461
3765
4164
4298
4431
1220
1538
3888
1615
4011
4564
4696
5405
1288
1356
1693
4134
4256
4377
4828
5689
4959
5089
5970
26
27
28
29
30
1426
1771
1495
1849
5118
5262
5548
5830
(Oliver
95
General References
Compendia of Mathematical Physics
[1]
[2]
[7]
[8]
[9]
York, 1943.)
See also
[6]
1931.)
Comrie, L.
H., and Murphy, G. M. The Mathematics of Physics and Chemistry. (Van Nostrand,
Margenau,
New
London,
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].
[11]
date.)
96
Special References
2.1.1
[27a]
[12]
MacRobert,
[13]
T.
M.
2.1.2
Bromwich,
[14]
2.1.5
Any
Barnard,
[15]
1944.)
Higher Algebra.
See also
2.1.7
texts
on quantum mechanics
for
2.1.8
2.2.3
Press, 1950.)
[19]
and many
2.2.1
[18]
[4]
[16]
"A
[28] Seitz, F.
Turnbull, H. W.
Matrices, and
Donnay,
[31]
Invariants.
1945.)
Wedderburn,
[20]
2.2.5
[32]
[33]
Burnside,
W.
S.,
and Panton, A. W.
Scarborough,
York, 1947.)
P. Mathematical
Models. (Clarendon Press, Oxford, 1951.)
[2], [6][9].
2.3.2
New
2.3.1
Theory of
S.
lishing Corporation,
2.1.9
[21]
Coxeter, H.
J.
[2].
[6][9].
The
[34]
York, 1948.)
See also [17] and [18].
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
methods see
[35] Gibbs, J.
[181
(Yale,
[22][26].
dyadics.)
[36]
2.1.12
ferential
"A Classroom Method for the Derivation of the 230 Space Groups," Trudy Inst.
Krist.
[27] Belov, N. V.
J.
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]
97
McConnell, A.
SPECIAL REFERENCES
Wills, A. P. Vector Analysis, with an Introduction to
Tensor Analysis.
(PrenticeHall, New York,
1938.) (Dyadics also.)
[40] Zachariasen, W. H. Xray 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]
[61]
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
Eagle, A. A
and Harmonic Analysis. (LongmansGreen, Lon
[62]
[44]
Erdelyi, Ed.).
[45]
Bochner,
[46]
[47]
[48]
Hardy, G.
[49]
Vorlesung
iiber
Fouriersche Integrate.
[64]
Fourier
Fourier Series.
[65]
[66]
Waser,
W. W.
(McGraw
1.
York, 1954.)
[63] Campbell, George A., and Foster, Ronald M.
Advanced Theory
Transforms.
Project (A.
New
Hill,
S.
Bateman Mathematical
don, 1925.)
[43]
[59]
Mod.
New
[50]
York, 1951.)
Titchmarsh, E. C. Theory of Fourier
(Cambridge University Press, 1937.)
Integrals.
2.6. Bibliography
Statistics
Courant,
R., and Hilbert, D. Methoden der Mathematischen Physik. (Springer, Berlin, 1931.)
statistics
given here
is
somewhat
and
[75].
[67]
Cramer, H.
[68]
Cramer, H.
on
The treatment of
Statistics.
[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.)
[71]
Wilks,
S.
S.
Mathematical
Statistics.
(Princeton
[72]
[73]
1948.)
1953.)
[57]
Nowacki, W.
[58]
Patterson, A. L.
[74]
[75]
Statistical Tables
York, 1952.)
Pearson, E.
S.,
Phase Problem
Hald, A.
New
Press,
1954.)
Hamilton, W. C.
in
Pepinsky, Ed.).
sylvania State University, 1952.)
Statistics
in
98
New
Physical Science:
York, 1964.)
Section 3
CRYSTAL GEOMETRY
J.
D. H.
page
3.1.
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.
HexagonalRhombohedral Transformations
sensu stricto
112
116
119
150
3.1.
3.1.1. Definition of
all
Crystal Systems
Terms
Periodicity along
Triperiodicity
Diperiodicity
(m=3, =3)
(m=2, w=2 or
Lattice
Net
Row
Lattice plane
Plane lattice
2dimensional
Line lattice
1 dimensional
3)
Monoperiodicity
(No
(m=l, =1,
Lattice
lattice
3dimensional
2,
or 3)
periodicity)
m =0,
w =0,
or 3)
1, 2,
Point
row
Lattice point
Node
(French
nceud)
lattice
2dimensional
dimensional
translation
translation
translation
group
group
group
Translation
lattice
Mesh
Parameter
Unit mesh
Elementary
Interval
parallelepiped
Repeat distance
parallelogram
Translation distance
when
3.1.3.
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
a=
etc.
b*xc*
,
a*.b*xc*'
etc.
Volume of
cell
a*b*c*
d(uvw)*
p*=v
'
'
b*
d(uvw)*
c A*=w
i*
*, cos
cos
ar
F*=c*.a* x b*=a*b* x c*
=b*.c*xa*
t
is
I,
p. 12.
1.
VV*=\
This relation holds provided the lattices are primiI, p. 12, for nonprimitive lattices).
central
row
Integers
101
which do.
having no common factor except unity.
lines,
Gen. Ed.
3.1.
Row
Fig. 3.1.3.
The black
circlets
[uvw]
3.1.4.
it.
From
Applications.
to
tion
circlet
lines.
The
h,k,l
on the coordinate
of the
is
(1
1 1),
it is
and
h+k$+l=n
b
angles
is
the direction
intersects
all
and
(Oil) give
respectively a:b
indices for
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
is
Two
not
3.1.5.
One and
uvw
nets (h^kj^)
[uvw] if
kx
K2
may
in
Application.
a net plane.
Applications.
Rows
jd(hkl)
'
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
if
"2fi 2 l 2
Fundamental Formula
=0
"3^3*3
..(1)
fi
a:b:c=cos A COS
Application.
cos v
or
etc. [1].
fx,:c
cos v
X Integers having
(2)
102
no common
Gen. Ed.
3.1.
row
Two
uh+vk+wl=0.
Application.
rows
zone containing a
and
[MxViWj]
[w 2 v 2 H'2]
WX
w2
wx
w2
v1
v2
li e i
Mi
"l v l
3.1.8.1.
u2
u2
v2
lie
3, 4, in
in a net if
<\>
sin
common
h,
is
2, 3,
.,
The
in
sin
^ 14
kx
"3
^"3
"2 ^2
hi ki
n2
hi
kx
fc 2
hi ki
a zone
cf>
12
+q
cot
<f>i 4
[2, 3]:
may
[uvw]
is
between two
their
zone
be seen by writing
10: mn,
< 12
=angle 10:11,
( 14
=angle 10:01.
Knowing
faces.
axis.
directlattice
is
written in the
rows
0=[ 1 v1 w 1 ]:[ 2 v 2 w a ]
given by
tan
/=
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)
row
co
Harmonic Case
<f>
reciprocallattice
3.1.8.3.
b, c
a).
is
sine
W{Q(hkl)}.
is
23
3i
The row
</<
<f>
<j>
3.1.8.2.
3,
The angle
sin
lattice lie in
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
faces,
a net (hkl) if
Application.
Formulae of Miller
3.1.8.
face.
= [uvw]: [hkl]*
cot
<j>
12
.;
1.
hi=nh 3 mh x
., where
The cotangent formula
<f>
13
given by
COS co=
uh+vk+wl
L(uvw) h*(hkl)
(cf.
in
Sec
tion 3.1.9.5).
103
any
3.1.
Twinning
3.1.9.
geometrical.
The
sin
rela
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
sin
Ty
system xyz
Choice of Twin
first
sin
is
Tz
orthogonal, from
Law
row
case the
call
is
twin respectively.)
twin
is
axis.
Twin Obliquity
3.1.9.5.
3.1.9.2.
Tx
all
sin
lattice (translation
zz
yy
sin
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
with
as a
xx
[5]
Introduction
3.1.9.1.
where
integers; the
The
Plot,
(hkl),
axis.
3.1.9.3.
From
V(uh'+vk'+wl') V(u'h+v'k+w'l)
where
uvw
the system xyz, and
Letting
and
ua
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
that
and
I'/c
Its
v'b,
j8)
jS)
u'a
sin 2 a
vb
wc
COS y
COS ]8
COS a
COS a
sin 2
/J
(2a)
l/c:
l/c
is
k/b
h/a
a>
cos/Scosy cosa
sin 2
55.)
rotation angle t
h'/a
is
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
The
oj
obliquity
3.1.
3.1.9.6.
of
Twin Index
to
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
Twin plane
lattice point.
This depends
Donnay
[6]
is
calculated
by the
cos (o=l/bb*=l/b
ca sin
jS
A
sinj8
where
A=
=
TABLE
in
Let
faces, or
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) quasinormal to
row
[uvw]
Index
The
The
Sodd
S even
S/2
Sodd
S
S
S even
S/2
h+k odd
u+ v and w not both even
h+k
even
S/2
odd
S/2 even
S/2
S/4
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
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
a*
+k
sin (y y)}
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)
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
y
cos
ft
if
a.
ft)
ft
COS y
sin a
V*=a*b*c*
=a*b*c*
=a*b*c*
c*=
sin a
a COS
ft
a)
sm p
or
if
sin y*
sin a* sin
ft
sin a* sin
ft*
sin
wa
ft
cos
ft)
c
3.2.4.
is
to use a primitive
cell.
The
h
(cos a cos
a unique
(Vol.
I,
cell [7].
cell are
ft
cos
the
we
ft,
y to be
all
be
I
k
y)+7 sin 2 ft+(cos ft cos y  cos a)
h
(cos y cos
No
net
is
ft
rational
ab cos y
Angle
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 interrow
V(QhkiQh'k'i')
(For definition of
To
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).
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
Form
a*
dhki=l/VQhki
3.3.2. Direct Lattice
2/m.
3.3.7.
Twinning
3.3.7.1.
Two
Possible Rotations
sin
jS
3.3.7.2.
Perpendicularity Condition
The symmetry
direction
called b.
is
Two
lattice
and
if
or
a.
may
Either choice
comply
sin*
(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)
j8*
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).
% 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.
Quadratic
*hkl'
Primitive (P); onefacecentred (C, A or B); bodycentred (/) allfacecentred (F) symmetry 2/m 2/m
;
2/m.
'
,*^R*
=90
P*
3.4.4.
The
Four
Possible Rotations
x'y'z' to coincide
3.4.7.2.
Perpendicularity Condition
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
Distance
a2
three
b2
if
c2
To
c<a<b.
The final choice of
that
setting
structural considerations,
f
may
be determined by
viz.
Twinning Condition
The ratios a 2 :b 2 :c 2 must approach rational numbers.
3.4.7.3.
3.4.5. Interplanar
cos
Angle
V(QhkiQh'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
Q hk iHh 2 +k 2)a* 2 +l 2 c* 2
Form
Quadratic
3.5.6.
ac
hkl
Given h 2 +k 2
3.5.3. Reciprocal Lattice
3.5.6).
Twinning
3.5.7.
a*=b*=l/a, c*=\[c
3.5.7.1.
a * =j8* =y *=90 o
yxz, yxz.
3.5.5. Interplanar
cos
Angle
,
a2
<f>=
(001)
=<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
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
in the Tetragonal
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.
...
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
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
3.6.4.
The
directions
3.6.1. Cell
an
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
<f>=
<f>=(hk.l):(h'k'.l')
[hh'+kk'+$(hk'+kh')]a**+irc* 2
Given a plane
aV3
Angle
3.6.5. Interplanar
A
+
tan
0=arc
subsequently replaced
is
which
TABLE
makes with
it
(Qhk.lQh'k'.l')
hk \
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
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
+hk)a* +l c*
Perpendicularity Condition!
3.6.7.2.
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\
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.
The
Twinning Condition
ratio c 2 :a 2
[uvOw] is not the Weber 4index 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
k~
= 2cfW
2
3
is
not superfluous.
Rhombohedral System
3.7.
{Sensu
(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.
x'y'z' to coincide
R; symmetry 3 2/m.
J .1.2.
Perpendicularity Condition
if
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
3.7.4.
The
h(l
is
3.7.5. Interplanar
Angle
if
rhombohedron
COS
<t>=(hkl):{h'k'l')
= k(l+
=
/(l
COS 0=
V((W2*'*'l)
3.7.6.
Quadratic
Form
(111)
is
3.7.7.3.
Twinning Condition
For
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.
3.8.1. Cell
P,
I,
The
smallest cube
3.8.5. Interplanar
is
chosen.
Angle
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
(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
3.8.4.
list
of
many
hh'+kk'fll'
C S
where
<f>
is
2
V(h +k +l 2) V(h' 2 +k' 2 +l' )
t Table 3.8.5B
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
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.
o
o
o
?5
<
~ SO
N^
^ 2* 5o
* so r~
Os cs so
CO
wo
jjffib
OS
st Irt OS st
CO WO VO C<
OO SO S st
CS st f* 00
>
<4H
st
WO OO CO 00 st
st
st WO sj
OOSOtNOtNOSst
WO
IN CO fO vo
co r~ oo r vo wo
co st wo so r~ oo
ststsovOwocotso
Cm
00 st
st
iNO
vo So
^h r
m
CO
~
00
vo
<s
co
co
tN cs
00 vo
co wo r^
<
o o
st So
st
vo \o
OS
r wo rl
wo
CO
tN
000
o o
wo
st
wo
f1
cs cs
t<
cs
( V
<M
tN tN
<M
r st r cs st
st
wo
00 CO CO CO *, 00
vo st wo
CS ,
00 OS CM wo wo
pi in r
OS 00
 co
*4<
t*H
(*t
<*H
<
so r~ 00
00 cs 00 00
r~
st CO CS ^s CO wo
Vm
<+*
oo r*
st
st vo t~ 00
U* *^ Cm Ut
<S
NM
(S
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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
log
Q iHh 2 +k 2 +l 2 )a* 2
dhkl =a/V(h 2 +k 2 +l 2)
hk
powder
3.8.7.
Twinning
3.8.7.1.
pattern.
3.8.7.2.
even.
Perpendicularity Condition
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
identified [11].
3. 8. 6 A is arranged on two pages facing each
The values of s will be found on the lefthand
page. Below each s value are given \/s and mantissa of
same
is
indices [hkl].
Table
3.8.7.3.
other.
f An aspect
Table 4.4.2).
is
Twinning Condition
None.
123
in
I,
p. 348,
TABLE 3.8.6A
Cubic Quadratic Forms
s=h 2 +k 2 +l 2
\/s
1, 2,
100000
2
141421
3
173205
000 000
301 030
477 121
602 060
9
300000
954 243
10
316228
11
331662
000 000
041 393
079 181
113 943
17
412311
18
19
20
400000
424264
435890
447214
21
458258
204 120
230 449
255 273
278 754
301 030
322 219
25
500000
26
27
489898
509902
519615
380 211
397 940
414 973
431 364
32
565685
33
574456
34
583095
35
591608
505 150
518 514
531 479
40
41
640312
42
632456
648074
602 060
612 784
48
692820
49
200000
223607
6
244949
698 970
778 151
12
13
346410
360555
14
374166
146 128
\^
282843
903 090
10
16
24
22
469042
342 423
30
29
538516
462 398
477 121
600000
37
608276
38
616441
544 068
556 303
568 202
579 784
44
663325
643 453
45
670820
653 213
678233
623 249
43
655744
633 468
700000
50
707107
714143
52
721110
53
728011
54
734847
681 241
690 196
698 970
707 570
716 003
724 276
732 394
56
748331
57
754983
59
768115
61
781025
62
787401
748 188
755 875
58
761577
763 428
770 852
785 330
792 392
64
800000
65
806226
66
812404
67
68
818535
824621
806 180
812 913
819 544
826 075
832 509
69
830662
838 849
70
836660
845 098
72
848528
74
860233
75
866025
869 232
875 061
76
871780
880 814
77
877496
857 332
73
854400
863 323
78
883176
892 095
80
894427
82
905539
83
911043
84
900000
916515
85
921954
903 090
908 485
913 814
919 078
924 279
929 419
81
51
124
36
886 491
547723
46
662 758
86
927362
934 498
TABLE
An
3.8.6A
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
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*
3.8.6A {continued)
s,
for
s*=&n+pM m J (mod
4"\8),
m=0,
1, 2,
953939
93
964365
954 243
959 041
968 483
94
969536
973 128
99
994987
995 635
100000
101
100499
102
100995
986 772
98
989949
991 226
000 000
004 321
008 600
104
101980
105
102470
106
102956
107
103441
108
103923
109
104403
104881
017 033
021 189
025 306
029 384
033 424
037 426
041393
88
938083
89
943398
90
91
948683
944 483
949 390
96
979796
982 271
97
984886
n \v
11
12
13
14
15
16
17
18
19
20
21
100
110
113
114
106301
106771
115
107238
116
107703
117
108167
118
108628
053 078
056 905
060 698
064 458
068 186
071 882
121
120
109545
110000
122
110454
123
110905
125
111803
126
112250
079 181
082 785
086 360
089 905
096 910
100 371
128
113137
129
113578
130
114018
131
132
114455
114891
133
115326
134
115758
107 210
110 590
113 943
117271
120 574
123 852
127 105
136
116619
137
117047
138
117473
139
117898
140
118322
141
118743
142
119164
133539
136 721
139 879
143 015
146 128
149 219
152 288
144
120000
145
120416
146
120830
147
121244
148
121655
149
122066
150
122474
158 362
161 368
164 353
167 317
170 262
173 186
176 091
152
123288
153
123693
154
124097
155
124499
157
125300
158
125698
181 844
184 691
187 521
190 332
195 900
198 657
166
160
161
126491
126886
162
127279
163
127671
164
128062
165
128452
128841
204 120
206 826
209 515
212 188
214 844
217 484
220 108
168
129615
169
130000
170
130384
171
130767
172
131149
173
131529
174
131909
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
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
3.8.6A (continued)
s,
for
1, 2,
p
1
177
179
181
n \^
22
23
24
25
26
27
28
29
176
132665
133041
178
133417
133791
180
134164
134536
182
134907
245 513
247 973
250 420
252 853
255 273
257 679
260 071
184
135647
185
136015
186
136382
187
136748
189
137477
190
137840
264 818
267 172
269 513
271 842
276 462
278 754
192
138564
193
138924
194
139284
195
139642
196
140000
197
140357
198
140712
283 301
285 557
287 802
290 035
292 256
294 466
296 665
200
201
141774
202
203
204
205
206
141421
142127
142478
142829
143178
143527
301 030
303 196
305 351
307 496
309 630
311754
313 867
208
209
210
213
214
144568
144914
211
145258
212
144222
145602
145945
146287
318 063
320 146
322 219
324 282
326 336
328 380
330 414
217
218
219
147309
147648
147986
221
148661
148997
334 454
336 460
338 456
340 444
344 392
346 353
224
225
226
227
228
229
230
149666
150000
150333
150665
150997
151327
151658
350 248
352 183
354 108
356 026
357 935
359 835
361 728
232
233
234
235
236
237
238
152315
152643
152971
153297
153623
153948
154272
365 488
367 356
369 216
371 068
372 912
374 748
376 577
241
155242
242
243
244
245
246
155563
155885
156205
156525
156844
382 017
383 815
385 606
387 390
389 166
390 935
30
31
32
222
216
146969
248
249
250
254
157797
158114
251
158430
253
157480
159060
159374
394 452
396 199
397 940
399 674
403 121
404 834
262
256
257
258
259
260
160000
160312
160624
160935
161245
261
161555
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
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
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
162481
162788
163095
163401
163707
164012
164317
421 604
423 246
424 882
426 511
428 135
429 752
431 364
272
273
274
275
276
277
278
164924
165227
165529
165831
166132
166433
166733
434 569
436 163
437 751
439 333
440 909
442 480
444 045
280
281
282
283
285
286
167332
167631
167929
168226
168819
169115
447 158
448 706
450 249
451 786
454 845
456 366
288
289
290
293
294
170000
170294
291
170587
292
169706
170880
171172
171464
459 392
460 898
462 398
463 893
465 383
466 868
468 347
296
297
298
299
300
172047
172337
172627
172916
173205
301
173494
173781
471 292
472 756
474 216
475 671
477 121
478 566
480 007
302
304
305
306
307
310
174642
174929
175214
308
175499
309
174356
175784
176068
482 874
484 300
485 721
487 138
488 551
489 958
491 362
317
312
313
314
176635
176918
177200
315
177482
178045
318
178326
494 155
495 544
496 930
498 311
501 059
502 427
320
321
179165
322
325
326
179444
323
179722
324
178885
180000
180278
180555
505 150
506 505
507 856
509 203
510 545
511883
513 218
328
329
330
333
334
181384
181659
331
181934
332
181108
182209
182483
182757
515 874
517 196
518 514
519 828
521 138
522 444
523 746
342
336
337
338
339
340
183303
183576
183848
184120
184391
341
184662
184932
526 339
527 630
528 917
530 200
531 479
532 754
534 026
344
345
346
347
349
350
185472
185742
186011
186279
186815
187083
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
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
3.8.6A (continued)
s,
for
1, 2,
44
45
353
187883
354
187617
188149
355
188414
546 543
547 775
549 003
550 228
551 450
352
48
49
50
51
52
53
54
356
357
188680
188944
358
189209
552 668
553 883
360
361
362
363
364
365
366
189737
190000
190263
190526
190788
191050
191311
556 303
557 507
558 709
559 907
561 101
562 293
563 481
372
46
47
369
370
192094
192354
371
192614
192873
373
193132
193391
567 026
568 202
569 374
570 543
571 709
572 872
374
376
377
193907
194165
378
194422
194679
381
195192
195448
575 188
576 341
577 492
578 639
580 925
582 063
379
382
384
385
386
387
388
389
390
195959
196214
196469
196723
196977
197231
197484
584 331
585 461
586 587
587 711
588 832
589 950
591 065
392
393
198242
394
395
396
397
197990
198494
198746
198997
199249
398
199499
593 286
594 393
595 496
596 597
597 695
598 791
599 883
400
401
200250
402
200499
405
406
603 144
604 226
200998
606 381
201246
602 060
403
200749
605 305
404
200000
607 455
201494
608 526
408
201990
409
410
202237
202485
411
202731
413
203224
203470
610 660
611723
612 784
613 842
615 950
617000
416
417
420
204206
418
204450
419
203961
204695
204939
421
205183
619 093
620 136
621 176
622 214
623 249
624 282
414
422
205426
625 312
424
425
426
206398
428
206882
430
206155
427
206640
429
205913
207123
207364
627 366
628 389
629 410
630 428
631444
632 457
633 468
432
433
208087
434
435
436
437
207846
208327
208567
635 484
636 488
637 490
638 489
208806
639 486
209045
640 481
438
209284
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
/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
3.8.6A (continued)
s,
for
s=Sn+pM m J
1, 2,
443
210476
445
210950
211187
645 422
646 404
648 360
649 335
449
450
211896
212132
451
212368
212603
453
212838
213073
652 246
653 213
654 177
655 138
656 098
657 056
441
210000
442
209762
210238
643 453
644 439
n \v
55
440
56
57
58
60
61
64
65
462
456
457
458
214009
459
460
213776
214243
214476
461
214709
214942
658 965
659 916
660 865
661 813
662 758
663 701
664 642
464
465
215639
466
467
468
469
470
215870
216102
216333
216564
216795
667 453
668 386
669 317
670 246
671 173
672 098
473
217486
474
475
477
217256
217715
217945
218403
673 942
674 861
675 778
676 694
678 518
478
218632
679 428
480
481
219317
482
219089
219545
483
219773
681 241
682 145
683 047
488
220907
688 420
489
490
221133
472
484
485
486
683 947
220000
684 845
220227
685 742
220454
686 636
491
221585
492
221359
221811
222261
689 309
690 196
691 081
691 965
493
222036
692 847
497
498
223159
499
222935
223383
500
223607
501
223830
696 356
697 229
698 100
698 970
699 838
504
224499
505
224722
506
224944
507
225167
509
225610
702 431
703 291
704 151
705 008
706 718
512
226274
709 270
513
226495
514
226716
516
227156
517
227376
710 117
710 963
515
226936
711 807
712 650
713 491
518
227596
714 330
520
228035
521
228254
716 838
522
228473
523
228692
718 502
524
228910
719 331
525
229129
720 159
526
229347
720 986
62
63
454
213542
215407
666 518
59
452
446
716 003
717 671
134
494
693 727
502
224054
700 704
510
225832
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
,
3.8.6A (continued)
s,
for
/w=0,
1, 2,
p
4
531
532
230651
724 276
230434
725 095
533
230868
726 727
534
231084
727 541
537
231733
538
231948
539
232164
541
232594
542
232809
729 165
729 974
730 782
731 589
733 197
733 999
544
233238
545
233452
547
233880
548
234094
549
234307
234521
735 599
736 397
546
233666
737 193
737 987
738 781
739 572
740 363
552
234947
553
235160
554
235372
556
235797
557
236008
741 939
742 725
743 510
555
235584
744 293
745 075
745 855
558
236220
746 634
560
562
237065
563
237276
564
237487
565
237697
566
237908
748 188
561
236854
748 963
749 736
750 508
751 279
752 048
752 816
568
238328
569
238537
570
238747
238956
573
239374
754 348
755112
755 875
756 636
758 155
239583
758 912
576
240000
577
240208
578
240416
579
240624
580
240832
581
241039
582
241247
760 422
761 176
761 928
762 679
763 428
764 176
764 923
584
241661
585
241868
586
242074
587
242281
588
242487
589
242693
766 413
767 156
767 898
768 638
769 377
770115
590
242899
770 852
592
593
243516
594
243721
595
243926
596
243311
244131
597
244336
772 322
773 055
773 786
774 517
775 246
775 974
600
244949
778 151
601
245153
603
245561
778 874
602
245357
779 596
608
246577
609
246779
610
246982
783 904
784 617
785 330
611
247184
786 041
530
230217
722 634
529
230000
723 456
536
231517
N.
66
67
68
69
70
528
229783
236643
71
72
73
74
75
76
725 912
571
605
245967
781 755
780 317
136
612
247386
786 751
613
247588
787 460
550
574
598
244540
776 701
606
246171
782 473
614
247790
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*
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
s,
for
1, 2,
616
248193
617
248395
618
248596
619
248797
620
248998
621
249199
249399
789 581
790 285
790 988
791 691
792 392
793 092
793 790
625
250000
626
250200
628
250599
629
250799
250998
795 880
796 574
627
250400
797 268
797 960
798 651
799 341
632
251396
633
251595
634
251794
635
251992
637
252389
638
252587
800 717
801404
802 089
802 774
804 139
804 821
640
252982
641
253180
642
253377
643
253574
253772
645
253969
254165
806 180
806 858
807 535
808 211
808 886
809 560
810 233
652
654
255734
815 578
78
79
3.8.6A (continued)
648
254558
644
622
630
646
649
650
254951
651
255147
255343
653
255539
811575
254755
812 245
812 913
813 581
814 248
814 913
656
256125
816 904
657
256320
817 565
658
256515
818 226
659
256710
660
256905
257294
818 885
819 544
661
257099
820 201
664
257682
822 168
665
257876
666
258070
667
258263
669
258650
670
258844
822 822
823 474
824 126
825 426
826 075
672
259230
827 369
673
259422
828 015
674
259615
828 660
675
259808
676
260000
677
260192
678
260384
829 304
829 947
830 589
831 230
680
681
260960
682
261151
683
261343
684
260768
261534
685
261725
261916
832 509
833 147
833 784
834 421
835 056
835 691
836 324
688
262298
837 588
689
262488
691
262869
839 478
692
263059
693
263249
838 219
690
262679
838 849
840 106
840 733
263439
841 359
696
263818
697
264008
698
264197
699
264386
842 609
843 233
843 855
844 477
701
264764
845 718
702
264953
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
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
1, 2,
705
265518
848 189
706
265707
848 805
707
265895
708
266083
709
710
266271
266458
849 419
850 033
850 646
851 258
712
266833
852 480
713
267021
714
267208
715
267395
716
267582
717
267769
718
267955
853 090
853 698
854 306
854 913
855 519
856 124
720
722
268701
723
268887
859 138
724
269072
725
269258
857 332
721
268514
857 935
859 739
860 338
726
269444
860 937
728
269815
729
270000
270185
731
270370
733
270740
734
270924
862 131
862 728
863 323
863 917
865 104
865 696
736
271293
738
271662
739
271846
272029
741
272213
272397
866 878
737
271477
867 467
868 056
868 644
869 232
869 818
870 404
744
272764
745
272947
747
273313
748
273496
749
273679
273861
871 573
872 156
746
273130
872 739
873 321
873 902
874 482
875 061
753
274408
755
274773
756
274955
757
758
274591
275136
275318
876 795
877 371
877 947
878 522
879 096
879 669
762
276043
763
276225
765
276586
766
276767
880 814
761
275862
881 385
881 955
882 525
883 661
884 229
768
277128
769
277308
770
277489
771
277669
772
277849
773
278029
278209
885 361
885 926
886 491
887 054
887 617
888 179
888 741
776
278568
889 862
777
278747
890 421
778
278927
780
890 980
779
279106
891 537
279285
892 095
781
279464
892 651
279643
893 207
784
280000
785
280179
786
280357
787
280535
788
280713
280891
894 316
894 870
895 423
895 975
896 526
897 077
704
265330
760
275681
96
for
94
95
s,
268328
91
3.8.6A {continued)
847 573
89
858 537
730
754
140
740
789
742
750
774
782
790
281069
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
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
3.8.6A {continued)
s,
for
s=Sn+p^4 m J (mod
4 m .8),
m=0,
1, 2,
p
1
281425
793
281603
794
281780
898 725
899 273
800
282843
795
281957
797
282312
798
282489
899 821
900 367
901 458
902 003
801
283019
802
283196
803
283373
804
283549
805
283725
283901
903 090
903 633
904 174
904 716
905 256
905 796
906 335
808
284253
809
284429
810
284605
811
284781
813
285132
814
285307
907 411
907 949
908 485
909 021
812
284956
909 556
910 091
910 624
816
285657
817
285832
818
286007
819
286182
820
286356
821
286531
286705
911690
912 222
912 753
913 284
913 814
914 343
914 872
824
287054
825
287228
826
287402
827
287576
830
288097
915 927
916 454
916 980
917 506
829
287924
918 555
832
288444
833
288617
834
288791
836
289137
837
289310
838
289482
920 123
920 645
921 166
835
288964
921 686
922 206
922 725
923 244
840
289828
924 279
841
290000
843
290345
925 828
844
290517
926 342
845
290689
926 857
290861
924 796
842
290172
925 312
927 370
848
291204
849
291376
850
291548
851
291719
852
291890
853
292062
854
292233
928 396
928 908
929 419
929 930
930 440
930 949
931 458
856
292575
857
292746
932 981
858
292916
859
293087
861
293428
862
293598
933 487
933 993
935 003
935 507
864
293939
936 514
865
294109
866
294279
867
294449
868
294618
869
294788
294958
937 016
937 518
938 019
938 520
939 020
939 519
872
295296
873
295466
874
295635
875
295804
876
295973
877
296142
878
296311
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
110
881
296816
944 976
112
113
114
115
116
117
118
119
120
s,
for
1, 2,
p
1
111
3.8.6A (continued)
882
296985
945 469
883
297153
884
297321
885
297489
886
297658
945 961
946 452
946 943
947 434
893
298831
894
298998
950 851
951 338
300333
888
297993
298161
890
298329
948 413
948 902
949 390
891
298496
949 878
896
299333
897
299500
898
299666
899
299833
300000
952 308
952 792
953 276
953 760
954 243
901
300167
954 725
889
900
902
955 207
904
905
906
907
910
300832
300998
301164
908
301330
909
300666
301496
301662
956 168
956 649
957 128
957 607
958 086
958 564
959 041
912
913
302159
914
302324
915
302490
916
301993
302655
917
302820
918
302985
959 995
960 471
960 946
961 421
961 895
962 369
962 843
920
921
303480
922
926
303645
923
303809
925
303315
304138
304302
963 788
964 260
964 731
965 202
966 142
966 611
928
929
930
304631
304795
304959
931
305123
305287
933
305450
967 548
968 016
968 483
968 950
969 416
969 882
934
305614
970 347
939
932
936
937
305941
306105
938
306268
306431
940
306594
941
306757
306920
942
971 276
971 740
972 203
972 666
973 128
973 590
974 051
944
945
946
947
950
307409
307571
307734
948
307896
949
307246
308058
308221
974 972
975 432
975 891
976 350
976 808
977 266
977 724
952
953
308707
954
955
957
308545
308869
309031
309354
978 637
979 093
979 548
980 003
980 912
958
309516
981 366
961
310000
962
310161
963
310322
310483
965
310644
982 723
983 175
983 626
984 077
984 527
144
964
966
310805
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*
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
3.8.6A {continued)
s,
for
s=%n+pM m J
p
1
1, 2,
972
n N.
121
122
123
124
968
969
970
311127
311288
311448
971
311609
311769
973
311929
312090
985 875
986 324
986 772
987 219
987 666
988 113
988 559
980
981
313209
313369
991 669
992 111
976
977
312410
312570
978
312730
979
312890
989 450
989 895
990 339
990 783
313050
991 226
974
982
984
985
987
314166
990
313847
986
314006
989
313688
314484
314643
992 995
993 436
993 877
994 317
995 196
995 635
992
314960
993
315119
994
995
315436
996
997
998
315278
315595
315753
315911
996 512
996 949
997 386
997 823
998 259
998 695
999 131
TABLE
3.8.6A {continued)
Every s followed by
all
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
P4 2
...
3
.
P4 V
Pn
Pm3m
5
.
.n
Pn.n Pa.
P432
IAX
..
10
11
la.
I..d
\P43 32
Pa3
F43m
Fm3
Ia3
\123
P2 X 3
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
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.
/...
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
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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
TABLE
hk
12
(h>k>l)
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
4444+
4
4
4
+
+
+
4
+
X
4
41
4
4
44444
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
44444
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
444
4
4
66
4
4
4
4
4
4
148
4444
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
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
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/
+
+
+
+
+
+
+
+
13
F... F4i..
9}
+
+
4
(9 4
98
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
2
P4t
(9
97
1
P...
3.8.6C (continued)
+
+
+
+
+
+
+
+
7 7)
+
+
+
+
+
+
+
+
149
4 9]
3 5 8
+
+,
+

+
+
3 3 9)
7
17
99
5 5 7j
001G
6
lioo
1UU
8/
squares,
Hexagonalrhombohedral Transformations*
3.9.
3.9.1.
a, c:
The rhombohedral
The
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 *
sin p,
relations
I,
V( 3 )
whom we
h Q =h, kQ =h+2k, lQ =l
i=lR hR
p. 19) is used:
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
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
150
many
critical
3.9.
HEXAGONALRHOMBOHEDRAL TRANSFORMATIONS
a'
25
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
09
40
140
70
30
150
75
07
20
160
80
06
10
170
85
t
aR /a
180
90
120
a',
x,
a'
16
20
a'/2
<
15
J 010
14
111
C^
X
oooi
Pa
Ss
13
*n
y^
Pi
100V [V\
15
110
0112
loTiA
12
^^**\^
J"*"*^^
11
A=(ioii A rioi)
/
da
10
08
Pi
On/a
05
t
cja
A
0
0
10
20
30
40
50
60
70
80
90
Pi
Fig. 3.9.1.
151
cells.
3.9.
HEXAGONALRHOMBOHEDRAL TRANSFORMATIONS
TABLE
3.9.1
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
000000
000756
001512
002268
003024
003781
004539
005297
006056
006816
007577
008339
009102
009867
010633
011401
012171
012943
013716
014492
015270
016051
016834
017619
018408
019199
019994
020791
021593
022397
023205
024017
024833
025653
026477
027306
028139
028977
029820
030668
031521
032379
033243
034114
034990
035872
036760
037656
038558
039467
040384
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
057735
057736
057737
057740
057744
057749
057755
057762
057770
057779
057790
057801
057815
057828
057844
057860
057877
057896
057916
057936
057959
057982
058007
058033
058060
058088
058118
058149
058182
058215
058251
058287
058325
058364
058406
058448
058492
058537
058584
058632
058683
058735
058789
058844
058901
058960
059021
059084
059148
059215
059284
3.9.
HEXAGONALRHOMBOHEDRAL 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
040384
041308
042239
043178
044127
045083
046047
047022
048005
048997
050000
051013
052036
053070
054116
055172
056241
057321
058414
059520
060640
061773
062921
064082
065260
066453
067662
068887
070129
071389
072668
073965
075283
076620
077977
079356
080759
082183
083631
085104
086603
088127
089679
091260
092873
094509
096182
097886
099628
101394
103213
105058
10694
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
059284
059354
059427
059502
059579
059659
059741
059825
059912
060001
060092
060187
060284
060385
060487
060593
060702
060815
060930
061049
061171
061297
061427
061560
061697
061838
061984
062134
062287
062447
062610
062779
062953
063132
063316
063506
063703
063904
064114
064328
064552
064778
065014
065258
065511
065771
066040
066317
066605
066900
067209
067525
067854
3.9.
HEXAGONALRHOMBOHEDRAL 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
10888
94
93
18*
41
5*
34
11286
11703
32
11920
93
92
91
91
12141
90
85
86
86
87
88
88
89
1224745
90 00' 00"
90 00' 00"
0707107
32
2
33
12368
90
4
35*
13084
13594
070943
071397
071868
072357
072865
073393
073943
074515
075110
075730
076376
077050
077751
078486
079252
11084
11492
1*
35 15'
52"
40
13859
13
14133
46
14413
14703
15000
81
15307
55*
2*
8*
12840
13336
41
42
42
15623
30
384
43
14*
15950
16287
80
80
79
78
16330065
78
62
3'
42"
22*
42*
2
20
89
88
88
87
86
85
85
84
83
82
12601
30
61
62
10694
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
067854
068194
068546
068911
069288
069679
070085
070506
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"
07934915
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*
17370
43
17756
21
00
18156
18572
77
76
75
74
73
72
39
19003
71
19
19451
59*
40
21*
3*
46
29
19917
70
69
68
67
65
64
63
62
49
39*
29
61
17
51
16636
28
16997
20402
20908
21435
21985
22561
23163
23794
24456
13
57
41*
54 44'
8"
24495098
60
4*
57
4*
60 00'
102
102
103
104
106
106
107
107
108
108
109
080052
080892
081766
082683
083644
084651
085707
086818
087987
089210
090501
091860
093295
094809
096408
098101
099893
13*
17
50
22
54
25*
56
26*
109 28'
[Cubic
16"
10000
close
[packing
71
30
72
30
73
55
56
56
57
58
27
59
46
33
25151
25883
26654
27467
28327
58
57
56
55
53
154
50
35
18*
1*
43
109
110
110
111
111
56*
25*
54
22
49*
10180
10381
10596
10824
11068
3.9.
HEXAGONALRHOMBOHEDRAL 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
28327
29237
30202
31228
32321
33487
34735
36073
37512
39064
40743
42567
44554
46727
49115
51752
54679
57947
61621
65782
70532
76010
82397
89937
98987
11004
12385
14160
16525
19835
24800
33072
49615
99238
a R /a
53 43'
111
491'
11068
52
23
161
11327
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
11605
11903
33
57
12223
201
431
51
27
48
71
27
451
31
20
36
511
12939
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
12567
13338
13772
14244
14757
15318
15934
16611
17360
18192
38
19118
20160
21336
22677
24212
25986
28066
30531
33497
37133
41686
47551
44
49
55381
66370
6
191
32
44
551
6
15
231
31
53
82866
56
58
11039
591
33177
00
16538
TABLE
3.9.2
Given
hkil
hkil,
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
HEXAGONALRHOMBOHEDRAL 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
[6]
Barker, T. V.
[7]
Terpstra, P.
Kristallometrie,
GroningenBatavia, 1946.)
[4]
Pardillo, F.
[5]
Friedel,
Donnay,
J,
Patterson, A.
p.
84.
D. H. Naturaliste Canadien,
1922.)
[3]
J.
67, 14554,
1940.
Crystallography, p. 61.
London,
Donnay,
Lecons de Cristallographie,
p.
Mem.
Cryst., 10,
11116, 1957.
[8] Weber, L. Z. Krist., 57, 2003, 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.
[11]
Berlin, 1909.)
Nicholas,
1, 338, 1948.
158
J.
Section 4
DIFFRACTION GEOMETRY
4.14.6.
4.7.
H. T. Evans,
W. Parrish and A.
J.
Jr., and
K. Lonsdale
page
4.1.
161
4.2.
Fixedcrystal Methods
164
4.3.
175
4.4.
Weissenberg Method
185
4.5.
194
4.6.
Randomorientation Methods
202
4.7.
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.
pletely
(c)
I.
of technique
Fixedcrystal
applicable to each.
TABLE
Name
to the recording
(Geiger counter with automatic recording, ionization spectrometer, photographic plane film or plate
in front, side or backreflection 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
Classification of the
beam and
device.
(a) the
(b)
Methods
4.1.1
Main Xray
Diffraction Techniques
Radiation
Condition of specimen
Detecting device
Photographic
Methods
Laue
collimated
Used
Vol.
I,
and angles
Monochromatic
Stationary crystal
(or
Photographic or Geiger
counter
filtered characteristic);
collimated
Small unit
cell:
Large unit
cell: direct
Diffusespot
observation of reciprocal
Monochromatic
effects in
[2].
lattice,
(or
filtered characteristic);
collimated
which
is
a succession of
[9].
Photographic or Geiger
counter
positions
Used for observation of "nonBragg" effects (diffraction outside reciprocallattice 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 divergentbeam
Monochromatic
(usually
Photographic; usually
plane film
4.1.
TABLE
Name
of technique
4.1.1 {continued)
Radiation
Condition of specimen
Detecting device
II.
Monochromatic
Rotation
{or
filtered characteristic)
collimated
Repeat distance
Photographic or Geiger
principal direction
technique
very simple structures (see Section 4.3 and Tables 4.3.2, 4.3.3
Monochromatic
Oscillation
{or
filtered characteristic)
collimated
[9] [35]).
Photographic, usually a
through
etc.,
5, 10, 15,
with overlapping
settings
Used
sities
for crystal setting, for improved resolution as compared with rotation method, for observation of intenfor threedimensional structure analyses (see Section 4.3, Tables 4.3.2, 4.3.3 [9] [35]).
Monochromatic
Inclined
{or
filtered characteristic);
collimated
Random
Monochromatic
rotation
{or
filtered characteristic);
Photographic, usually a
or oscillating about a
cylindrical film
Multiple exposure
Monochromatic
(or
filtered characteristic);
collimated
random
collimated
Photographic
direction
3.5).
Orienta
[28].
Photographic. Cylindrical
under changing
conditions
moved by
regular steps
Variation of unitcell 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].
Geigercounter diffracto
Monochromatic
meter. Ionization
filtered characteristic) or
{or
spectrometer
by special
slit
systems
see
IV below.)
automatic recorder or
proportional counter,
ionization chamber,
scintillation counter
integrated intensities
and
Measure
Weissenberg
filtered characteristic)
collimated
crystal; rotating
or oscillating about
zoneaxis normal or
inclined to incident
beam
mechanism or
Geigercounter attachment
Complete data
(cell
162
4.1.
TABLE
Name
III.
of technique
4.1.1 {continued)
Detecting device
Condition of specimen
Radiation
Buerger precession
Monochromatic
{or
filtered characteristic) ;
collimated
{and parallel
to) reciprocal
lattice
4.5,
Table
4.5.6).
Powder
{rotating).
DebyeScherrer. 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 lowsymmetry 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 longchain 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 (fingerprint method). See Sections 4.64.7 and Tables 4.6,
symmetry
4.6.2A,B
Powder
{stationary)
{transmission)
Monochromatic
Powder or other
{or
filtered characteristic) ;
Stationary
collimated
size.
polycrystalline specimen.
Photographic {usually
plane film) or Geiger
counter
< 10 5 cm.
Backreflection
method
Monochromatic
{or
filtered characteristic);
Massive polycrystalline
specimen
beam
collimated
Distortion, grain size, preferred orientation.
hardness
Fibre method
Monochromatic
{or
filtered characteristic);
collimated
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].
;
Smallangle {lowangle)
Monochromatic
Any
method
collimated
special camera.
texture, but in
Non
Reference
[24].
163
Photographic or Geiger
counter
Methods
4.2. Fixedcrystal
For
4.2.1.
these, as for
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
.,..(4)
values of
25).
Plane
...0)
1+ sin0
incident beam.
2.
are required
cos
Laue patterns were originally studied by stereographic projection of the reflected rays (W. L. Bragg
1.
6,
Laue Method
[31],
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
diameter
Projection pole
4.2.1.1.
4.2. 1.1
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
Fig. 4.2.1.1(1)
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
projection,
is
taken equal to
r,
(a)
<f>
164
4.2.
FIXEDCRYSTAL METHODS
TABLE
4.2.1.1A
20
P L(f)
Ps
Pg
r=5cm
p=15 cm
p=2cm
0
1
2
3
4
5
00873
01746
0262
0350
15
1487
1474
P L(!)
Ps
Pg
r=5 cm
p=15 cm
p=2cm
30
2887
1151
7464
31
3004
3124
1141
7212
1130
3247
1120
6975
6752
3373
1110
6542
20
oc
2292
1146
1461
7638
1448
5727
32
33
34
35
3501
1100
6343
36
37
38
39
3633
1090
6155
3768
1080
5977
3906
1070
5808
4049
1060
5648
4195
4346
1050
5495
1041
5349
4502
1031
5210
5077
4950
0437
0526
0614
1436
4581
6
7
1423
3816
3270
0703
1399
0792
1387
10
0882
0972
1374
11
12
1063
1351
13
1154
1339
14
1247
1327
2286
2077
19029
17554
16289
15
1340
1315
16
1434
1304
17
1529
1293
13382
18
1625
1281
12628
19
1722
1270
20
1820
21
1919
22
23
24
2020
2122
2226
25
26
27
28
29
1411
1362
2860
2541
40
41
42
43
44
4663
1021
4828
1012
15192
45
5000
1002
4828
14231
5178
993
4712
11952
46
47
48
49
1259
11343
1248
10791
1237
10289
5362
983
5553
974
5752
965
4600
4492
4389
50
5959
956
4289
51
6174
946
4193
6400
6635
6882
937
4101
928
4011
919
3925
1226
9830
1215
9409
52
53
54
2332
1204
9021
55
7141
910
3842
2439
2548
1193
8663
7413
901
3761
1183
8331
7699
892
3684
2659
1172
8022
8002
884
3608
2772
1161
7733
56
57
58
59
8321
875
3535
165
4.2.
FIXEDCRYSTAL METHODS
TABLE
4.2.1.1B
P L(b)
Ps
r=5 cm
p=15 cm
P L(b)
r=5 cm
Ps
Pg
p=15 cm
p=50cm
120
8660
4019
121
8321
3949
28868
28289
150
2887
1975
13398
151
2772
1908
122
8002
3877
12931
27716
152
2659
1842
123
7699
12467
3809
27148
153
2548
1775
12004
124
7413
3740
26586
154
2439
1709
11544
125
7141
3671
26029
155
2332
1643*
11085
126
6882
3601
25477
156
2226
1577
10628
127
128
6635
3532
1510
10173
3463
9719
3394
2020
1919
1444
129
157
158
159
2122
6400
6174
24929
24387
23849
1378
9267
20
Pg
p=50 cm
20
130
5959
3326
23316
160
1820
1312
8817
131
5752
3257
22787
161
1722
1246
8367
132
133
5553
3188
1625
1181
7919
3120
163
1529
1115
7473
134
5178
3052
22262
21741
21224
162
5362
164
1434
1049
7027
135
5000
2984
20711
165
1340
0983
6583
136
4828
2916
166
1247
4663
2848
167
1154
0917
0852
6139
137
20202
19696
138
4502
2780
19193
168
1063
0786
5255
139
4346
2713
18694
169
0972
0720
4815
140
4195
4049
2645
18199
170
0882
17706
171
0792
0655
0589
4375
2578
142
143
144
3906
2510
17217
0703
2443
16730
3633
2376
16246
0614
0526
0524
0458
0393
3497
3768
172
173
174
2621
141
5697
3935
3058
145
3501
175
0437
0327
2183
3373
2309
2242
15765
146
15287
176
9262
1746
147
3247
2175
14811
177
0350
0262
0196
1310
148
3124
2108
14338
178
0175
0131
0873
149
3004
2041
13866
179
0087
0065
0437
166
FIXEDCRYSTAL METHODS
4.2.
Two
sets
film distance,
having
set
normal to
of the projection
circle,
(b)
Centres at
cot
cf>
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
<j>
(b)
>
where
y=0
given by C. S. Barrett
is
normal to
set (a)
is
pages 16772.
Cylindrical Film
special chart
is
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.
[2],
x=0
and
is
the
(a).
detailed discussion of the construction of stereographic and gnomonic nets, suitable for selfteaching,
is to be found in W. P. Davey's Study of Crystal
Structure and
its
Applications (McGrawHill,
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
~~\
\
^LT^Er:
f4l4f~n/~^+^f
z
:
ted
y W44=R=P F
beam
(S),
beam
(S
),
CN
PXO
&.
axis.
to
is
Let
YT
ZXTY=0
^%4'
is
9
1
tions of the
uiwVwwSs*^^
plotted
When
is
normals to the
on a stereographic
the film
specified
is
reflecting planes
can be
net.
by Cartesian coordinates x
r.
(arc
OX)
Note
that
Greninger chart
4.3.1,
[32].
167
page
175).
FIXEDCRYSTAL METHODS
4.2.
Y=
cos
tan 1  j cos 
Also
.... (1)
(2)
mm
20= cos
cos 2x
2865
h'dv)
y=2865
sin
..(4)
size.
In Table 4.2.1.2A, y
0=1
0=70.
to
is
x values
20
increases rapidly as
gives x in terms of y
For
less
follows
low
separation
To overcome
increases.
mm.
..(3)
2x.tan0
diffi
Table 4.2.1.2B
itself gives
mm
mm
The
0.
The
and
(b)
showing the
planes having
defined by the angles (90 0) and 0.
of constant
the
TABLE
normal
is
the direction
CY in
beam
R from
Fig. 4.2.1.2(1).
4.2.1.2
Prepared by
I.
E.
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
and y in
mm and
in degrees. r=2865
10
may be
mm.)
11
12
\s^
009
017
026
035
044
052
061
070
079
088
097
106
10
017
034
051
069
086
103
120
138
155
173
191
208
15
025
050
075
100
125
151
176
201
227
253
279
305
20
032
064
097
129
161
194
226
259
292
325
358
392
25
30
35
40
45
038
077
115
154
192
231
348
387
427
467
087
130
174
217
261
270
305
309
043
349
393
438
482
527
047
094
141
188
236
283
331
378
475
523
572
049
099
148
197
247
297
346
397
427
447
498
549
600
050
100
150
200
251
301
352
403
454
505
557
609
168
4.2.
FIXEDCRYSTAL METHODS
TABLE
13
14
15
16
4.2.1.2A {continued)
17
18
19
20
21
22
23
24
221
N.
115
124
133
143
152
162
171
181
191
201
211
10
15
226
244
263
281
300
318
338
357
376
396
416
436
331
357
384
411
438
466
493
522
550
579
608
638
20
425
459
494
528
563
599
634
671
707
744
782
820
25
30
35
40
45
507
547
588
630
671
713
756
799
843
887
932
977
573
619
665
712
759
806
855
903
953
1002
1053
1105
622
671
722
772
823
875
927
980
1034
1088
1143
1199
652
704
756
809
863
917
972
1027
1083
1140
1198
1257
662
715
768
822
876
931
987
1043
1100
1158
1216
1276
25
26
27
28
29
30
31
32
33
34
35
36
361
^v
5
232
243
254
265
276
287
299
311
323
336
348
10
15
457
478
499
521
543
566
589
613
637
661
686
712
668
699
730
762
794
827
861
895
931
967
1003
1041
20
859
899
939
980
1021
1063
1107
1151
1196
1243
1290
1339
25
30
35
40
45
1023
1071
1118
1167
1217
1268
1319
1372
1426
1481
1537
1595
1157
1211
1265
1319
1376
1432
1491
1551
1612
1674
1738
1803
1256
1313
1372
1432
1493
1554
1618
1683
1749
1817
1886
1957
1316
1376
1438
1501
1565
1629
1696
1764
1833
1903
1976
2051
1337
1398
1460
1524
1589
1654
1722
1791
1861
1933
2006
2082
37
38
39
40
41
42
43
44
45
46
47
48
375
389
403
418
433
448
464
480
497
515
533
552
739
766
794
822
852
883
914
947
980
1015
1051
1089
\
5
10
15
1080
1119
1160
1202
1246
1290
1337
1384
1433
1484
1537
1591
20
1388
1439
1492
1545
1602
1659
1718
1778
1842
1908
1975
2046
25
30
35
1654
1715
1778
1842
1909
2120
2196
2274
2010
2158
2104
2205
2239
2181
2314
2511
2632
2672
2396
2600
2725
2767
2481
2029
2127
2160
2082
2259
2368
2404
2693
2822
2569
2789
2923
2865
2968
2354
2661
2888
3026
3073
2437
1939
1977
2235
2425
2541
2580
2047
1870
40
45
2286
2321
2341
2453
2491
169
2756
2991
3135
3183
FIXEDCRYSTAL METHODS
4.2.
TABLE
49
50
52
51
4.2.1.2A (continued)
54
53
55
56
57
60
59
58
N^^
572
593
615
637
660
685
711
738
766
796
828
862
10
1127
1168
1211
1255
1301
1349
1400
1453
1509
1569
1631
1698
2207
2837
2293
2384
2481
2948
3066
3191
3380
3821
3512
3652
3801
3971
4147
4346
4309
4517
4129
4481
4298
4664
4697
4413
4585
4889
4962
15
1648
1708
1769
1834
1901
1972
2046
2124
20
2119
2196
2275
2358
2444
2535
2631
2731
25
30
35
40
45
2525
2616
2957
2711
2810
2913
3021
3064
3176
3293
3415
3134
3544
3254
2855
3097
3209
3325
3446
3574
3706
3846
3246
3363
3485
3612
3746
3884
4031
3296
3415
3538
3668
3803
3944
4093
3992
4184
4248
3679
4768
X.
62
61
64
63
65
66
67
68
1232
2426
70
69
N.
898
936
977
1020
1067
1118
1172
10
1768
1843
1924
2010
2102
2202
2309
1296
1367
2693
15
2584
2694
2811
2938
3073
3218
3375
3546
2554
3733
20
3323
3464
3615
3777
3950
4137
4339
4559
4798
5060
25
30
35
3959
4127
4667
4307
4870
4500
5088
4706
5717
6464
5284
5521
5775
5170
5845
6343
5432
6142
5064
4929
5573
6047
6030
4476
4857
6665
7015
5091
5308
5539
5786
6052
6339
6648
6985
7352
7754
5169
5389
5623
5875
6145
6436
6750
7093
7464
7872
40
45
TABLE
4.2.1.2B.
51
0lines. Table of
52
53
54
y and 0.
in terms of
55
5321
56
(x
and y
57
58
in
mm
and
in degrees.
3937
6817
7398
r=2865 mm.)
59
60
61
62
63
255
406
392
378
364
351
338
326
313
301
289
278
266
10
821
792
763
735
708
681
655
630
606
582
558
535
513
15
1255
1208
1162
1119
1076
1034
994
956
917
880
844
809
774
20
1722
1653
1587
1524
1464
1405
1348
1294
1241
1189
1139
1090
1042
25
30
35
2249
2150
2056
1968
1884
1804
1727
1653
1582
1513
1447
1383
1321
2900
4080
2745
2605
2477
2357
2247
2142
1950
1860
1774
1692
1613
3633
3352
3129
2941
2775
3519
2625
3253
2044
2489
3038
3948
2362
2852
3535
2243
2132
2536
3026
2026
2398
2833
1926
2269
2659
3767
3406
3139
3900
40
45
3894
50
55
170
2686
3255
4.2.
FIXEDCRYSTAL METHODS
TABLE
64
65
66
67
68
4.2.1.2B (continued)
70
69
71
72
74
73
75
76
244
234
223
213
202
192
182
173
163
153
144
134
125
10
490
469
447
426
406
385
365
345
326
307
287
269
250
15
740
707
674
643
611
580
550
520
490
461
432
404
375
20
996
950
906
862
819
778
736
696
656
617
578
539
502
25
30
35
1260
1201
1144
1088
1033
979
926
875
824
774
725
677
629
1536
1462
1390
1320
1252
1185
1121
1057
995
934
874
815
757
1829
1737
1648
1562
1479
1399
1321
1244
1170
1097
1026
956
887
40
45
2147
2501
2032
1922
1818
1717
1621
1528
1437
1349
1264
1181
1099
1019
2356
2219
2092
1970
1855
1744
1638
1535
1436
1339
1245
1153
50
55
60
65
70
2917
2724
3177
2549
2936
2390
2242
2544
2103
1612
1502
1394
1290
1929
1797
1671
1549
1430
3441
1847
2069
2308
1727
3879
1972
2217
2484
2144
1990
1845
1707
1574
2784
3140
2569
2864
2375
2029
2224
1872
1723
2628
2196
2417
2045
1877
3617
3217
3702
2914
3257
2658
2931
2432
2661
2228
2422
2037
2207
84
85
86
87
88
3471
2730
3138
3720
3322
2374
2675
3029
4041
3486
2889
75
80
\
\
77
78
79
80
81
82
83
89
116
107
097
088
079
070
062
053
044
035
026
018
009
10
231
213
195
177
159
141
123
105
088
070
053
035
018
15
348
320
292
265
238
211
184
158
132
105
079
053
026
20
464
427
390
354
318
282
246
211
175
140
105
070
035
25
30
35
40
45
50
55
60
65
70
75
80
582
535
489
443
398
353
308
264
219
175
131
088
044
700
643
587
532
478
424
369
316
263
210
158
105
053
819
753
687
622
558
494
432
369
307
245
184
123
061
941
864
788
713
639
566
494
422
351
280
210
140
1064
976
889
804
721
638
556
475
395
316
236
158
070
079
1188
1089
992
896
802
710
619
529
439
351
263
175
088
1316
1205
1096
989
885
783
682
582
484
386
289
193
096
1446
1322
1201
1084
969
856
745
636
528
421
315
210
105
1580
1442
1309
1179
1053
930
809
690
573
457
342
228
114
1717
1565
1418
1276
1139
1004
873
744
617
492
368
245
122
1859
2007
1691
1530
1374
1225
1079
938
799
662
528
394
263
131
1822
1645
1476
1313
1156
1003
854
708
564
421
280
140
171
90
4.2.
TABLE
4.2.1.2C.
0lines.
\
1
100
FIXEDCRYSTAL METHODS
200
2*
300
~l65
6.
(x
and y
in
mm and 6 in degrees.
10
11
400
500
600
700
800
900
1000
1100
314
434
548
657
342
499
632
756
874
987
~325
527
687
828
~275
543
07
n
10
\
y\
r=2865 mm.)
5
10
12
13
14
15
16
17
18
19
20
21
22
23
1200
1300
1400
1500
1600
1700
1800
1900
2000
2100
2200
2300
1100
1208
1317
1424
1530
1635
1739
1844
1948
2052
731
890
1037
1174
1304
1429
155J
1671
1788
1904
2155
2019
2258
2131
~233
564
779
956
236
610
842
1032
1202
1360
1507
1649
1786
1918
~324
687
804
1044
1250
1435
1604
471
866
1139
15
17*
928
~467
20
25
24
25
26
27
28
29
30
31
32
33
34
2700
2669
2575
2422
2211
2800
2771
2684
2543
2350
2900
2873
2793
2664
2486
3000
2975
2901
2782
2622
3100
3077
3009
2900
2754
3200
3179
3117
3018
2884
3224
3134
1766
2600
2567
2465
2299
2068
3400
3383
3331
3249
20
2500
2464
2354
2174
1919
3300
10
15
2400
2361
2244
2048
3014
3141
25
30
35
1368
1572
1760
1936
2104
1347
1584
1796
1095
1401
1661
2503
1224
1541
2109
1814
3009
2858
2687
808
2530
2311
2059
2867
2696
682
2180
1894
2573
2359
2721
1072
2265
1994
2421
716
467
1070
1453
1765
2284
2039
2498
2289
957
1405
920
1754
2055
2326
1416
1791
2111
964
1480
1873
1088
1600
424
1271
40
45
50
55
60
65
70
3281
35
3500
3484
3438
3365
3267
3150
3016
2866
2701
2522
828
75
172
4.2.
FIXEDCRYSTAL METHODS
TABLE
4.2.1.2C (continued)
37
38
39
40
41
42
43
44
45
3700
3688
3800
3789
3758
4000
3993
3970
3935
3889
4100
4094
4076
4048
4012
4200
4196
4182
4161
4134
4300
4297
4289
4274
4256
4400
4399
4394
4387
4378
4500
4500
4500
4500
4500
4102
4065
4025
3983
3939
4234
4210
4184
4156
4127
4368
4500
4500
4500
4500
4500
36
3600
3586
3545
3708
20
3393
3594
3518
3900
3891
3864
3822
3642
3766
25
30
3289
3427
3040
2897
2744
3211
3377
3772
3704
3919
35
3699
3624
3542
3968
3324
3564
3475
3834
3171
3866
3088
3273
3454
3633
3809
2957
3162
3362
3557
3749
2817
2669
2512
3044
3264
3162
3478
3687
2921
3396
3623
3894
3846
4097
4066
4299
4284
2792
2657
2515
3057
3312
3225
3558
3798
2949
2835
3491
3749
4268
4252
3136
3422
3699
4034
4002
3969
4236
4500
4500
4500
4500
4500
3044
2950
3352
3281
3649
3937
3903
4219
4203
4500
4500
10
15
3652
3479
40
45
2578
50
55
2400
2209
60
65
70
1999
1766
2344
2165
75
80
1500
1971
2365
2718
1178
1758
2207
2596
TABLE
4.2.1.2D.
0lines.
6.
(x
3597
and y
in
4355
4342
4329
4314
mm and 6 in degrees.
r=2865 mm.)
e
1
10
11
200
301
403
505
609
715
822
931
1043
1158
338
500
639
771
900
1027
X \^
100
12
13
14
15
16
17
18
19
20
21
22
23
x \^
1276
1398
1524
1654
1791
1933
1283
1417
1552
1692
1838
2082
1990
2239
1155
2149
2404
2315
2580
2493
2767
2680
2968
2880
24
25
26
27
28
29
30
31
32
33
34
35
3183
3095
3415
3668
3577
3944
3852
4248
4153
4585
4489
4964
4864
5389
5284
5875
5764
6436
7093
7872
3326
6318
6966
7736
173
4.2.
ABA'
FIXEDCRYSTAL 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].
normal to
PC!.
ZPCN=9O0
Hence
ZNCB=0
and
No
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)).
<f>
^k/
8 ==40
0=40
=90
\ /\
\/
60
>~^y
+Zj
T
80
i4
15
no
100
v\ \a
i3(
J3 >L
70
/ A
'
IK /
80
Jkj
Y\
/l20
70
*'
is
film
50
method, which
Divergentbeam Method
4.2.2.
/BCA= ,/ YTX=
50
\
A
60
x/'
<^y^
XT>o^V^\av^
f160
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
/ \
/'
174
<
\J
II.
4.3.
Moving
Methods
Singlecrystal
The interpretation of rotation and oscillation diffraction data, including those of techniques involving
<f>
The angular
cylin
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
some
given.
Some
is <.
is
axis
and some
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
,
<f>
TABLE
4.3.1
6:
(0/2
The
[39]).
20:
Angle of deviation
(0
Laue).
S
S
o
sion camera.
H (Buerger) The
:
S
for the
fulfilment of the
(Vol.
I,
2.4) (k
which
X (Buerger): The
is,
the
on the plane
(sinx= if K=A.
projection
axis).
(In Ber
also.)
in reciprocal lattice.
in par
<f>,
and passing
German
its
Incident
Axial coordinate of reciprocallattice point P corresponding to any particular reflection hkl, relative
axis,
S and
angle between
in Bernal's notation) 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
1st kind.)
equatorial plane
(c)),
and
4.3.
Equatorial plane
Projection of
incident
(b)
beam
tion axis
on the equatorial
R projection
of rota
plane.
Projection of
incident
beam
V&&
(c)
reflecting position, , f,
diffracted
beam,
v,
Perspective diagram.
id)
v,
Angular coordinates of
<f>.
Y.
Fig. 4.3.2.1. Geometrical principles of reflection in the reciprocal lattice for the general case of a crystal rotating
cos Y=
COS 2 v + COS 2
fx
2 cos v cos
meaning of symbols.
4.3.2.2.
/x.
2 sin jx 2 2
2 cos fJL\/(cos 2 [m 2 sin p 2)
2 cos 2
4.3.1 gives
\i
(2)
n>=0:
2cos/x
(Fig. 4.3.2.1 (b))
sin
v=
+ 2 +2sin/x
normal beam)
(3)
2$ cos
(5)
/x
+P=d* 2 =4 sin 2 6
cos 1"=
(4)
2 2  2
2V(i 2)
(6)
4.3.
If>=+v:
If
=0
(antiequiinclination)
x=D tan Y
cosY=l
2 cos
If
2 cos 2
(7)
2gsin/nS 2 g 2
2
2
\i 2 sin \i  )
/x
/*=
....(12)
= 2
cosr=i
(equiinclination)
(8)
..(9)
2 cos 2
.,..(13)
fl
lfv=0:
If/Lt=0:
= sin
cos
(flat
/x
cone)
1+cosVP
Y=
2 cos,*
....(10)
2 2
2V(1C 2)
torial
incident
beam so
Alternatively
it
1
in
2D
2 2 ! 2
y=
is
( ).
....(14)
2V(iH
....(11)
2 2 g 2
....(15)
(CLL'
tal
D sin Y
sin a sin
....(16)
(a+ Y)
(17)
sin a
respectively.
4.3.2.3.
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 coordinates 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)
Fig. 4.3.2.3(2).
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))
4.3.2.4.
parallel
on
to plane film
CLL'
is
177
and
(13).
a right angle.)
fact
/a.
; :
4.3.
(b)
(j.=0 (incident
tage of this
x=
radiation
...09)
360
where
method
is
is
is
fixed (at
Y is
y= r tan
given by
+r tan
/u.
(2).
VTcos 2 /* 2
sin
(SeemannBohlin method).
diffraction line
sin/n+
tan/x
(20)
/a 2)
Crystal
Fig. 4.3.2.4(2).
on circumference of cylinder
(SeemannBohlin method).
4.3.2.5.
and
(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 }
If^v:
= ^(cos 2 v +
y=0
y=2rtanv=
cos
2VX1C 2)'
V(l 2)
v2
before
Y=
(24)
fji)
....(25)
cos 2
IfjLt= v\
Y cos v cos
=sinv
= ^/(l +
/i=0
K>=0:
with
equatorial plane.
If
(23)
/x,
2r
V(4C 2)
where cos
.(22)
and
178
cos 2
Y=
v=
sin
Vcos
D
V(D 2 +x 2)
D
D +x
2
+x 2
+(y+Dtanfi) 2
ft
V COS
fi)
..(29)
4.3.
Hence
lf>=0:
$= //cos 2 /*
i
+x 2 2D
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
2865
(Fig. 4.3.2.4(3)) (see 4.3.2, equations (21)).
duced
...(32)
mm
y+r
tan
4.3.3.
/t
sm/i
V{r 2 +(y+rtan/*) 2}
VI
V(r 2 +y 2)
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
r 2 +(y+rtan/x) 2
t(uvw)=y
2rcos
[i
V{r 2 + (y + r tan
2
/*) }
cos
....(1)
/360x\l
...(34)
\2ttv J)
cylindrical camera.
179
reflection
on a rotation or
oscillation
photograph,
TABLE
4.3.2
Camera
in terms of
x
y
and of ,
=
=
=
it
u
CO
4>
=0
005
010
015
020
025
030
035
040
045
y=0
0143
0288
0435
0585
0740
0901
1070
1250
1444
005
0143
0143
0143
0287
0574
0574
0575
0260
0419
0572
0229
0403
020
0276
0427
0576
0165
015
0287
0430
0132
0284
0057
0287
0430
0140
0287
0431
0576
0113
010
0563
0545
0319
0513
025
0718
0718
0723
0718
0707
0687
0867
0870
0873
1010
1013
1017
1157
1160
1164
1169
1173
0872
1025
1177
0866
040
0863
1008
1154
0724
0872
1020
0723
0863
1008
1154
0720
0865
0722
030
045
1300
1301
1304
1308
1313
1318
1325
1330
1335
0853
1016
1177
1337
050
1448
1449
1451
1456
1462
1469
1476
1484
1492
1498
1649
1659
1820
O
*3
a,
O
o
4>
035
0431
0431
0577
1023
0373
1023
1179
Xi
13
055
1596
1597
1600
1605
1612
1620
1629
1639
<u
060
1746
1747
1750
1756
1763
1773
1783
1795
1808
065
1897
1898
1901
1908
1916
1926
1938
1953
1967
1983
070
2049
2050
2054
2061
2070
2081
2095
2111
2128
2147
075
2202
2215
2372
2225
2383
2238
2396
2253
2413
2271
2291
2358
2204
2359
2208
080
2433
2455
2313
2480
085
2517
2676
2522
2682
2542
2703
2557
2720
2575
2740
2763
2622
2791
095
2836
2838
2844
2530
2691
2854
2597
090
2515
2674
2867
2885
2906
2932
2962
100
3002
3008
3019
3033
3052
3136
3169
3176
3202
3223
3278
3339
3346
3358
3375
3397
3076
3248
3424
3104
3187
110
3000
3167
3337
3314
3495
115
3510
3512
3533
3551
3574
3603
3639
120
3687
3690
3520
3698
3711
3731
3756
3787
3825
3680
3870
125
3868
3871
3880
4066
3894
3915
3942
3975
4016
4065
O
s
o
tl
CO
J
"<fr
2364
2650
2822
2996
"3
105
*3
o
CO
3
4259
4082
4275
4446
4651
4457
4662
4475
4681
4863
5085
5318
4875
5098
5333
4896
135
4054
4245
4057
4249
140
4443
145
4647
2
O Xi
150
4859
CO
155
5081
CO
P3
O
o
130
xOh
X)
23
Vh
3923
4104
4299
4500
4709
4133
4169
4330
4534
4744
4369
4213
4416
4265
4473
4575
4626
4688
4122
4327
4540
4761
4790
4845
4912
4992
4925
5153
5013
5074
5314
5146
5235
5248
5394
5490
5496
5568
5656
5760
5840
5939
5764
6060
6046
6136
6247
6386
m
X! a,
4>
3456
3174
3355
3540
3729
X! Cm
165
5559
5564
5580
5607
5645
170
5821
5827
5845
5874
5917
4964
5195
5438
5696
5973
175
6105
6111
6131
6164
6212
6276
6358
6462
6591
6755
6484
6539
6613
6833
7004
7487
8220
6990
7485
8246
7193
6848
6710
7122
7651
160
5313
5121
5357
5391
4>
t>
c/T
co
CO
X
a. o
3 X
180
6416
185
190
6767
7181
6424
6776
7192
6446
6802
7225
7282
6914
7368
195
7716
7732
7781
7968
8005
200
9000
Checked by
I.
t
Oh
3
+2
X
4mi
Cm
Woodward.
180
8636
7278
7881
7774
TABLE
4.3.2 (continued)
Camera
x
in terms of y
and of g,
=
=
=
JO
o
1
<
=050
y =1654
055
060
065
070
075
080
085
090
095
1887
2149
2451
2808
3249
3820
4623
5915
8717
o
005
010
IS
Oh
015
0208
020
0458
025
0651
0591
0481
0229
030
0829
0718
035
1001
0686
0313
T3
040
045
M68
1150
0924
1117
0592
0840
0308
0788
0973
1057
1335
1324
1302
1261
0953
1187
0753
1050
0765
050
1500
1497
1484
1457
1405
1307
1117
0639
055
1666
1668
1664
1649
1614
1545
1410
1113
060
1831
1840
1843
1838
1819
1773
1678
1472
0891
065
1998
2012
2023
2027
2021
1931
1788
1416
070
2166
2185
2202
2216
2221
i995
2213
2177
2081
1829
075
2336
2360
2537
2714
2895
3079
2384
2566
2750
2938
3128
2405
2422
2363
2638"
1553
2624
2544
2145
2911
2879
2655
2984
3182
3033
2417
2657
2896
3136
3379
2198
2596
2789
3183
3208
3457
3537
3129
3590
3266
3321
3736
4022
4316
4622
4944
4051
3519
3627
3880
4141
4410
4691
3871
3457
4212
4566
4937
5334
4523
5285
6906
8079
6058
5765
6250
6826
6519
7602
o
o
Oh
T3
<L)
0355
J3
O
B
o
0670
CO
s
+*
080
2507
085
2681
090
2857
095
3035
100
3217
3402
105
t5
CO
M0
M5
O

3241
2864
3084
3307
3384
3454
3534
3589
3671
3767
3894
4123
4005
4360
4505
4472
4713
4964
4605
4862
5132
4771
5229
5418
5663
4986
5298
5634
6000
5510
5726
6009
6411
7077
5813
6144
6060
6434
6395
6842
6894
7869
6514
6944
6866
7403
9000
7405
8253
8313
3592
3652
3721
3800
3786
3851
3928
120
3985
4057
4141
4017
4240
125
4189
4401
4361
145
4620
4848
5087
4268
4487
4715
4952
5202
o
3 O
O E3
150
5339
5466
5621
00
155
5607
5748
5923
160
5894
6208
6055
6255
165
6393
170
6558
6778
6629
7069
175
6964
7241
180
7467
7872
185
8247
2
on
e
o
O
130
.
5
Oh
135
140
TO
4>
J3
*H
o O
HJ
X!
4590
4827
5077
5340
2430
2646
2827
7486
4251
5050
5346
oo
00
j=
Oh.O
45
JO
afting
8386
7638
9000
190
195
u
200
Fordi
C4
O
t
Checked by
I.
Woodward.
181
7516
5652
5019
5556
6163
TABLE
Data
for
Bunn Chart
4.3.4
25
cm
(see
10
09
08
07
06
10
09542
09031
08451
07782
(tetragonal)
h,
10
20
30
40
50
hk curves
(Fig. 4.3.7)
19031
05773
07614
(hexagonal)
2 log10
06990
13010
16532
page 184)
or more)
constant
log10 10 (h*k 2 )
from
Ma?
distance of points
on
(b/a)*+l
06507
12529
16050
18549
05913
05171
11934
11190
04228
10249
15456
14713
13770
17954
19893
17211
16269
19149
18207
60
70
80
90
10000
16021
19791
19542
10000
14771
10,0
11,0
12,0
01
11
21
31
41
06990
10000
13979
16990
19294
07423
10000
13697
07852
10000
13365
08268
10000
12981
08665
10000
12538
16609
16151
15600
14938
18872
18353
17733
16964
19490
18665
18451
14771
51
61
71
81
91
10,1
11,1
02
13010
13444
13872
14288
14685
12
13979
14245
14516
14790
15059
22
32
42
16021
16021
16021
16021
16021
18129
17950
17746
17516
17262
20000
19717
19387
19002
18559
03
16532
16965
18207
16990
18129
17340
17394
17692
17810
13
18041
18301
18481
18666
19542
19542
19542
19542
18377
18852
19542
19031
19464
19893
04
18451
19804
52
62
72
82
23
33
43
16021
182
18451
19542
TABLE
Data
for
Bunn Chart
4.3.4 {continued)
log 10 (lOb/a)
unit=25
cm
01
04
03
02
06990
06021
04771
03010
2 log10
constant
log10 l0
hk curves
10
20
30
40
50
03010
09031
(Fig. 4.3.7)
01396
07417
10939
distance of points
on
01998
03936
00
OO
OO
OO
OO
15850
05519
06858
08018
09041
09956
oo
OO
OO
OO
OO
16678
10784
17434
11540
oo
oo
09957
10000
10000
10000
10127
10000
00830
04150
01870
05392
07892
09830
16990
15376
18573
16960
14731
11413
19912
18298
16070
12752
19458
17228
18252
13912
14935
10,0
19168
11,0
19996
60
70
80
90
OO
05188
08710
11209
13147
12553
15052
page 184)
or more)
05
h,k
(see
13438
12,0
10044
04023
00501
09356
10000
11505
09626
10000
10961
09830
10000
10474
13228
12176
11165
10331
10000
41
14150
16021
14870
13499
11978
10599
10000
51
17634
16345
14744
12840
10925
10000
61
19031
17655
15899
13703
11292
10000
18820
16957
14542
11688
10000
19863
17925
15344
12105
10000
18811
16103
12533
10000
19625
16819
12967
10000
17494
13401
10000
01
09031
11
10000
21
12041
31
71
81
91
10,1
11,1
15052
15315
15376
15647
15850
15977
16021
15547
15743
15893
15988
16021
22
32
42
16021
16021
16021
16021
16021
16021
16990
16711
16447
16224
16074
16021
18062
17524
16982
16495
16148
16021
52
62
72
82
19138
18386
17584
18223
16819
16241
16021
17185
16352
16021
18873
17582
16479
16021
19520
17999
16622
16021
03
18573
18898
19168
19372
19499
19542
13
18692
19211
19391
19504
19542
23
33
43
19031
18974
19196
19339
19449
19518
19542
19542
19985
19542
19542
19542
19542
19804
19670
19576
19542
02
12
19250
19542
04
183
4.3.
(2)
Separate
is the order of the layer line.
rotation photographs about crystal axes, face diagonals
and a body diagonal will give the unitcell 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 highorder
layer lines correspond to very oblique angles of intercate that the crystal
is
4.3.4.
in
90IOO
an orthogonal
by methods
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
oscillation
The
chart consists of discrete curves, each characa particular hk combination of indices, the
terizing
ordinates being
log 10
\b/a) 2 +l
+W
is
ruler,
values
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
[9]
and
[35].
not orthogonal, a
"!
lengths.
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.
(b) Equiinclination.
given
it
central
yw
is
1=2
<f>
sin
x w cos
/i
<=C 2y w
A nomogram
(1)
....(2)
in Figure 4.4.2(1),
construction.
jh
e = v.
10
T
oi
1020
30
20
=rB
tan
E =rs
/t*
V(4 2)
That
is,
=2
constants
05
08
09
3060
10
70
sin
/x
12
40
1
/x
13
14
90

60
16
117
120
M8
M9
70 1140
150
Fig. 4.4.2(1).
ordinates.
mm
Buerger
<f>
C 1 =360/2ttt.
C1 27mm, x w =Y/2.
2r=573 cm,
to the
and
([3]; see
method involving
determining and
venient
a*
20
160
180
Weissenberg pattern
15
no
w w
1
100
50
130
C 1 =Y/\W
07
generally also
04
50
In general,
06
{y=r/V0 2)}.
trace as origin.
+ 40
e
r.l.u.
1;
)
F (= sin
for the flatcone method (s F =0), and s N {=r8 tan v
=rs /V0 2)} f r tne normalbeam 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
In terms of x w y w and
(c) Flatcone.
4.4.2.
traverse).
sK
the
to
level.
line
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 reciprocallattice plane transformed to Weissenberg coordinates (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
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
coordinates, but
4.4.2B gives these distances for row lines at equal intervals of 010 r.l.u., for axes erected at equal intervals of
<
(5
or 25
mm)
line.
186
4.4.
WEISSENBERG METHOD
TABLE
4.4.1A
Equiinclination Weissenberg
Method
Camera diameter =
Screen diameter
/x
B
sE
000
^E
(cm)
000'
=
=
=
035
Se
(cm)
/*E
10 05'
17
0013
036
10 22
002
34
52
09
0025
0038
037
10 40
038
10 57
0050
039
11
0063
0075
040
11 32'
43
041
11
0088
0100
0113
042
009
2 00
2 18
2 35
010
2 52'
011
014
09
3 26
3 44
4 01
015
4 18'
004
005
126'
006
007
008
012
013
cm
cm
573
500
camerainclination angle
layerline screen setting (cm)
001
003
Setting Constants
15
/*E
Se
(cm)
0444
0458
0471
0484
0497
070
20 29'
071
074
20 48
21 06
21 25
21 43
0934
0949
0965
0980
0996
0510
0524
0537
0550
0564
075
22 02'
1011
076
1027
078
22 20
22 39
22 57
079
23
1075
072
073
044
50
12 07
12 25
12 43
0125
0138
0150
045
13 00'
0577
080
23 35'
1091
046
13
18
0591
081
23 54
1107
047
13
13
049
14
11
0604
0618
0632
084
24 12
24 31
24 50
1123
048
36
53
082
0163
0175
050
14 29'
0645
085
25 09'
1174
0659
0673
086
1191
0687
0701
088
089
25
25
26
26
090
26 45'
091
094
27
27
27
28
043
077
083
16
1043
1059
1140
1157
017
4 35
4 53
018
10
0188
0201
0213
0226
019
5 27
0238
054
15 40
020
5 44'
0251
055
15 58'
021
6 02
056
16
022
057
16 34
023
6 19
6 36
058
16
024
6 54
0264
0277
0289
0302
059
17 09
0715
0729
0743
0758
0772
0315
0328
0341
0353
0366
060
17 27'
0786
095
28 22'
1350
061
17 46
0801
096
41
1368
062
18 04
097
01
1387
063
18
0815
0830
0844
20
40
1405
099
28
29
29
29
0859
0874
0889
0904
0919
100
30 00'
1443
101
30 20
30 40
1482
016
025
7 11'
026
7 28
027
028
7 46
8 03
029
030
8 38'
20
031
032
033
9 12
9 30
9 47
034
55
0379
0392
0405
0418
0431
051
14 46
052
15 04
053
15 22
16
51
064
22
18 40
065
18 58'
066
19
067
34
19 52
20 11
068
069
16
19
187
087
092
093
098
102
103
31
104
31
28
47
06
25
1208
1225
1242
1260
04
1277
23
43
1295
02
1331
00
20
1313
1424
1463
1502
1522
4.4.
WEISSENBERG METHOD
TABLE
Me
(cm)
105
31 40'
106
109
32
32
32
33
110
33 22'
111
33
34
34
34
107
108
112
113
114
36 52'
1875
135
42 27'
2287
1900
136
51
2319
1925
137
138
14
38
2351
1950
1976
139
42
43
43
44
02
2417
00
121
21
1583
122
41
01
1604
123
1625
124
37 14
37 35
37 57
38 19
1646
125
38 41'
2002
43
03
1668
126
2028
1690
127
24
45
1712
128
1734
129
39 03
39 25
39 48
40 10
2138
2167
2196
1757
130
40 33'
27
48
09
1780
131
40 55
1803
132
1827
133
41
41
31
1851
134
42 04
?5 06'
Se
(cm)
120
35
35
36
36
119
(continued)
Se
(cm)
Me
1562
116
118
1542
115
117
4.4.1
18
41
188
2055
2083
2110
2226
2256
Me
2383
4.4.
WEISSENBERG METHOD
TABLE
4.4.1B
Camera diameter =
Screen diameter
=
y rot =
fi F =
sN =
cm
cm
573
500
Mf
sN
Yrot
(cm)
(cm)
0<35
034'
0025
036
0050
0075
0100
037
1141
038
1177
039
1213
Yrot
(cm)
000
(/a
n =0)
/*F
(cm)
1071
20 29'
1105
21
0934
0965
0996
06
21 43
22 20
22 57
002
0029
0057
003
0086
004
0115
005
0143
2 52'
0125
040
1250
23 35'
1091
006
26
0150
041
1288
1124
4 01
4 35
0175
0201
0226
042
1326
1365
044
1404
50
28
06
1157
043
24
24
25
26
12
009
0172
0201
0230
0259
010
0288
5 44'
0251
045
1444
26 45'
011
0317
6 19
6 54
7 28
8 03
0277
046
1484
0302
047
1525
0328
048
1568
0353
049
1610
27
28
28
29
8 38'
0379
0405
0431
050
1654
30 00'
1443
051
1699
1482
052
1744
0457
053
1791
0484
054
1838
30 40
31 20
32 00
32 41
0510
0537
0564
0591
0618
055
1887
33 22'
1646
056
1937
1988
058
059
2040
2094
03
45
27
1690
057
34
34
35
36
09
1827
001
007
008
012
013
014
015
016
017
018
019
0346
0376
0405
0435
0464
0494
0524
0554
1
1
9
9
10
10
09
43
18
10
12
47
22
57
1027
1059
1191
1225
1260
23
02
1295
41
1368
20
1405
1331
1521
1562
1604
11 32'
024
0585
0615
0646
0677
0708
025
0740
14 29'
0646
060
2149
36 52'
1875
026
0771
15 04
0673
061
2206
1925
027
0803
15 40
0701
062
2264
028
16
16
0729
063
2324
029
0836
0868
16
51
0758
064
2386
37 35
38 19
39 03
39 48
030
0901
17 27'
0786
065
2451
40 33'
2138
031
18
04
18 40
41
067
2517
2586
19
16
068
2657
2195
2256
2318
034
1036
19
52
0815
0844
0874
0904
066
033
0934
0968
1002
069
2731
020
021
022
023
032
12 07
12 43
13
13
18
53
189
18
42 04
42 51
43 38
1735
1780
1976
2029
2083
2383
4.4.
WEISSENBERG METHOD
TABLE
Data
Nomogram
for
4.4.2A
Reciprocallattice
Cylindrical Coordinates
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 coordinates, x, y coordinates on nomogram.
,
xw
(cm)
Scale
(cm)
xw
downward
(cm)
(cm)
x
(cm)
Scale
to
x=0,
y= 45 cm.
y
Scale
(cm)
30
2247
60
3897
079
31
61
3936
02
158
32
62
03
236
33
2316
2384
2451
04
314
34
2516
64
3973
4010
4045
05
392
35
2581
65
4078
06
470
36
2645
66
4111
07
548
37
2708
67
08
626
38
2771
68
09
704
39
2832
69
4142
4172
4201
10
781
40
2893
70
4229
11
859
41
2952
71
12
936
42
3011
72
4255
4280
13
1013
43
3069
73
14
1089
44
3126
74
15
1165
45
3182
75
16
1240
46
3237
76
77
01
63
4303
4325
17
1316
47
3291
18
1391
48
3344
78
4346
4366
4385
4401
19
1465
49
3396
79
4417
20
1539
50
3447
80
4432
21
1613
51
3497
81
22
1686
52
3546
82
4445
4456
23
1758
53
4466
1830
54
3594
3641
83
24
84
4475
25
1902
55
4483
1972
56
3686
3730
85
26
86
27
2043
57
3774
87
28
2113
58
3816
88
29
2182
59
3857
89
4489
4494
4497
4499
90
4500
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 00, the origin of scale A.
B.
left
4.4.2A {continued)
ME
Scale
Me
Scale
Me
Scale
(deg.)
(cm)
(deg.)
(cm)
(deg.)
(cm)
15
562
30
1635
003
16
628
31
1704
011
17
697
1772
026
18
766
045
19
838
32
33
34
5
6
070
20
910
100
21
983
136
175
220
22
23
24
1057
10
268
40
321
25
26
27
28
29
1277
11
1351
41
1423
42
43
44
2373
45
2529
12
377
13
436
14
498
1130
1204
1494
1564
35
36
37
38
39
1838
1903
1966
2030
2091
2151
2208
2264
2320
2427
2478
C. Scale for radial reciprocallattice coordinate, . Origin at x=720 cm, >>=655 cm (on line of scale B
extended); scale extends vertically downward to >>=4175 cm. Scale marked for intervals of of 001 from to
200, at equal intervals of y of 0176 cm.
191
4.4.
WEISSENBERG METHOD
TABLE
4.4.2B
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 rowline (d*=0) (inclination angle
63 26'). Coupling ratio: 1 mm/2 deg. camera diameter 573 cm (r F =286 cm), d* is in reciprocallattice units.
Table entries are 001951 x286Y", where sin (Y/2)=d*/2 sin^.
;
10
15
20
25
30
35
40
45
50
025
050
075
100
125
150
175
200
225
250
1872
1246
0940
0759
0642
0454
0418
2541
1901
1531
1290
0559
1122
0499
3931
1001
0908
0839
3960
5657
2324
1952
1695
1508
1370
1263
04
2908
4002
3159
2636
2282
2027
1837
1692
05
8385
5251
4054
3354
2889
2559
2316
2130
6854
5056
4122
3526
3110
2806
2578
07
6251
3688
3317
08
7957
4968
5940
4302
4968
3852
4419
3040
3520
4023
f
X =
0(cm)
d*
(r.l.u.)
010063
01
02
03
06
3913
6680
09
7173
4204
4944
5778
10
10063
6782
5709
5031
4556
8219
6576
7711
5709
5131
11
6489
5765
13
7471
6490
14
9154
7383
12
8749
15
16
17
18
19
20
192
4.4.
WEISSENBERG METHOD
TABLE
Column on
f
X=
4.4.2B (continued)
d* given on the
55
60
65
70
75
80
85
90
275
300
325
350
375
400
425
450
d*
left.
x(Y"=180)
(r.l.u.)
01
02
03
04
0391
0784
1180
1580
0370
0353
0341
0741
0708
1115
1066
1493
1426
0683
1027
1375
05
1987
06
2403
07
2829
3268
3725
1876
2266
2665
3076
3500
4206
4718
5266
3942
4407
4903
14
5872
6564
15
7412
6707
16
8675
7544
8826
08
09
10
11
12
13
17
18
19
1336
0325
0652
0979
1310
0332
0664
0998
0322
0644
0968
1295
0321
0642
0965
1290
0143
0287
0431
0577
1790
1726
1677
1645
1625
1619
2161
2083
2023
1983
1960
1952
2540
2928
3328
2446
2819
2376
2735
3104
2328
2680
2300
2646
3002
2291
0724
0873
1024
2636
1179
2990
1337
3743
3597
4008
3485
3411
1500
3881
3796
3731
1668
4635
4440
4122
1843
5437
5124
4554
4533
5654
4897
5388
4197
4619
6029
4293
4728
5192
3369
3747
4140
3354
4177
5065
4991
4968
2027
2221
6244
5926
5694
5546
5461
5433
2429
6929
7793
6531
6251
6073
5973
5940
2656
7250
8207
6891
6671
7385
6548
7224
6508
7681
7173
8895
8354
8104
8029
2910
3208
3590
10063
4500
9308
3201
20
193
3040
4.5.
The Buerger
camera
precession
(Buerger
[3])
The camera
is
(F
setting
mm
</*=cos
p.
{s/^rf+s*)}
is
cot cos
1
(cos fid*)
(1)
For the common case where d*=0 (zero4evel photography), equation (1) reduces to
s=rs cot
on
may
s=rs
(3)
(1)
(2)
p,
Table 4.5.1 gives screen settings s for zerolevel 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
,
TABLE
on the camera.
4.5.1
/% is
in
(deg.)
mm;
screen
mm.
rs =15
rs =20
20
412
21
391
22
371
23
24
353
25
26
27
28
29
322
429
308
410
294
393
337
282
376
271
361
is
30
When
260
a film in an envelope
is
346
from an oriented
made in
crystal
consists
194
4.5.
TABLE
Data
Screen setting s
Fd* given in
is
given in
4.5.2
mm by
Camera
Upper Levels
for
mm.
d*
(r.l.u.)
Fd* (mm)
p,
003
004
005
006
007
008
120
180
240
300
360
420
480
2658
2556
2452
2282
2213
1910
1965
1865
2289
2145
2140
2080
2022
2017
2368
1914
1819
1862
1774
1812
1728
15
3732
3257
2915
16
3487
3084
2788
17
3271
2926
2459
18
3077
2783
2665
2552
2365
2210
2078
1963
19
2904
2649
2444
2276
2135
2012
1906
20
2748
2343
2190
2061
1949
1850
1762
1683
2109
2031
1990
1887
1795
1712
1638
1922
1827
1741
1664
1594
1957
1857
1769
1689
1617
1552
2246
2524
2408
2302
2203
2109
1886
1795
1712
1638
1571
1509
25
26
27
28
29
2145
2022
1914
1819
1734
1658
1589
1525
1467
2050
1939
1841
1754
1676
1606
1541
1481
1426
1494
1438
1387
30
22
23
24
(r.l.u.)
Fd* (mm)
p,
002
060
(deg.)
21
d*
001
2605
2475
2356
2246
2156
2072
1990
1862
1774
1693
1620
1555
1881
1789
1708
1634
1567
1505
1449
1396
1347
1804
1721
1646
1578
1516
1458
1405
1355
1309
1732
1656
1587
1523
1466
1412
1362
1315
1272
009
010
011
012
013
014
015
016
017
840
900
960
1020
1963
540
600
660
720
780
1816
1731
1656
1586
1523
1465
1412
1361
1315
16
1775
1695
1622
1556
1495
1439
1387
1339
1294
17
1734
1658
1589
1525
1467
1413
1363
1317
1273
18
1693
1620
1555
1494
1438
1387
1338
1293
1250
1313
1269
1228
(deg.)
15
19
1652
1584
1520
1462
1409
1360
20
1611
1546
1486
1431
1380
1332
1287
1245
1205
21
1571
1509
1452
1399
1350
1304
1261
1221
1182
22
23
24
1531
1472
1418
1367
1320
1276
1235
1196
1159
1491
1435
1384
1336
1291
1248
1209
1171
1136
1452
1399
1350
1304
1261
1221
1182
1146
1112
25
26
27
28
29
1413
1363
1317
1273
1232
1193
1156
1121
1088
1375
1328
1283
1242
1202
1165
1130
1096
1064
1338
1293
1250
1211
1173
1138
1104
1071
1040
1302
1259
1218
1180
1144
1110
1077
1046
1017
1266
1225
1186
1150
1116
1082
1051
1022
0993
30
1231
1192
1155
1120
1088
1056
1026
0997
0970
195
4.5.
TABLE
d*
018
019
020
021
022
023
024
025
026
1080
1140
1200
1260
1320
1380
1440
1500
1560
15
1271
1230
1191
1155
1120
1087
1056
1025
16
17
1251
1212
1174.
1138
1104
1072
1041
1011
1232
1193
1156
1121
1088
1057
1027
18
1211
1173
1138
1104
1071
1040
1011
0998
0983
19
1190
1153
1118
1086
1054
1024
0996
0968
0997
0984
0970
0956
0942
20
1168
1133
1099
1067
1036
1007
21
1146
1112
1079
1048
1018
22
1124
1091
1059
1029
1000
23
1102
1070
1039
1010
24
1079
1048
1018
0990
0982
0963
0990
0973
0955
0937
0979
0963
0946
0929
0911
0952
0937
0920
0904
0887
0927
0911
0896
0880
0863
25
26
27
28
29
1057
1027
1005
0970
0950
0930
0870
1034
(r.l.u.)
Fd* (mm)
/z
(deg.)
30
d*
1011
0983
0998
0977
0956
0988
0961
0935
0966
0939
0914
0910
0889
0943
0917
0893
0869
0944
0924
0905
0886
0866
0847
0835
0847
0830
0813
0862
0843
0894
0876
0858
0840
0821
0818
0800
0796
0779
0824
0803
0782
0762
034
2040
035
2100
0918
0900
0881
0853
027
028
029
030
031
032
033
1620
1680
1740
1800
1860
1920
1980
15
0969
0943
0917
0957
0944
0931
0893
0882
0869
0858
0847
0835
0823
0846
0836
0824
0814
0802
0824
0813
0803
0792
0781
0803
16
0761
0782
0772
0763
0752
0741
0811
0769
0757
0790
0777
0761
0751
0738
0749
0738
0725
0713
0700
0730
0719
0707
0695
0682
0669
0657
0643
0630
0616
0603
(r.l.u.)
Fd* (mm)
p,
4.5.2 (continued)
(deg.)
0793
0930
0916
0905
0892
0906
0894
0881
0868
0902
0887
0872
0857
0841
0878
0855
0864
0849
0834
0819
0841
0827
0812
0798
0832
0819
0805
0791
0777
25
26
27
28
29
0825
0809
0792
0776
0759
0804
0788
0772
0756
0740
0783
0767
0752
0736
0721
0763
0748
0733
0717
0702
0743
0728
0714
0699
0684
0724
0710
0696
0681
0667
0705
0692
0679
0664
0649
0687
0674
0660
0647
0633
30
0742
0723
0705
0686
0669
0652
0635
0618
17
18
19
20
21
22
23
24
0918
0870
0858
0845
196
0798
0784
0771
0757
0745
0732
0719
0783
0772
4.5.
TABLE
Reciprocallattice
4.5.3
Layer Heights from Coneaxis Photographs with the Buerger Precession Camera
mm
4.5(3))
mm
(mm)
/x=5
10
15
Zerolayer circle:
1
350
(mm)=
705
1072
0001
0004
0007
0011
0016
0021
6
7
8
9
10
11
12
13
14
0026
0032
0038
0045
0052
0004
0009
0015
0021
0002
0027
0034
0041
0008
0015
0022
M=5
10
15
35
36
37
38
39
0244
0253
0262
0271
0280
0232
0213
0241
0223
0251
0232
0241
0250
40
0289
0278
41
0298
42
43
44
0307
0315
0323
0286
0295
0304
0312
45
46
47
48
49
0332
0340
0348
0356
0364
0320
0329
0336
0344
(mm)
0260
0269
0353
0259
0268
0276
0285
0293
0302
0310
0318
0326
0334
0060
0068
0048
0030
50
0371
0056
0037
51
0379
0360
0368
0341
16
17
18
19
0076
0084
0093
0065
0046
0054
0063
52
53
54
0387
0394
0375
0383
0401
0390
0356
0364
0371
20
0102
0111
0120
0129
0139
0090
0072
0397
0404
0411
0417
0424
0378
0081
55
56
57
58
59
0408
0099
0109
0430
0436
0443
0449
0411
0430
0455
0436
0472
0461
0478
0484
0489
0495
0467
0472
0478
0483
0442
0448
0453
0459
0464
0500
0489
0470
15
21
22
23
24
25
26
27
28
29
30
31
32
33
34
0148
0073
0082
0118
0127
0090
0099
0108
0415
0422
0428
0435
0118
0128
0137
60
0441
61
0448
0454
0177
0137
0146
0156
0166
0147
63
0187
0175
0156
64
0196
0206
0215
0224
0234
0185
0194
0204
0213
0223
0166
0176
0185
0194
0204
65
66
67
68
69
0158
0167
62
70
197
0460
0466
0349
0385
0392
0398
0405
0417
0424
4.5.
F^arc =:v Rt
Xu
J=
sin 4e cos
.Vup
p.
...(4)
cos 2e
2
sin
n
y Dn
<l
and
F=
4.5.4
Nomogram
(Fig. 4.5.4)
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
Scale
Scale
Scale
Scale
Scale
(mm)
(cm)
(mm)
(cm)
(mm)
(cm)
(mm)
(cm)
(mm)
(cm)
25
26
27
28
29
11769
14241
18111
65
66
67
68
69
18798
16755
55
56
57
58
59
17604
14859
15051
45
46
47
48
49
16122
12846
35
36
37
38
39
30
13095
40
15243
50
16908
60
18231
70
19314
15426
15606
15783
51
17052
61
18351
52
53
54
17193
62
18465
17334
17469
63
18579
64
18690
Scale
(mm)
(cm)
10
6156
20
10215
21
10548
10869
22
23
24
31
(mm)
trace
negative).
TABLE
(mm)
beam
60 mm. If the goniometerhead 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 deJong
and Bouman method. (Buerger [3], chapter 17.)
Data
Direct
(b)
(a)
11178
11478
12051
12324
12588
31
13338
41
32
33
34
13572
42
43
44
13803
14025
14451
14658
15957
16287
16446
16605
198
17736
17862
17988
18906
19011
19113
19215
4.5.
TABLE
C.
p,
scale, for
interval
p,
D. x
zero level settings only; inside upper semicircle, given in degrees measured from origin at right.
from
scale (transfer
Scale
4.5.4 (continued)
scale
Scale
(deg.)
along arcs)
p>
(deg.)
180 00'
090
128 19'
099
163 47
089
098
088
087
125 45
123 17
120 55
096
157 02
151 52
147 30
086
118 38
080
079
078
077
076
095
143 36'
085
116 26'
075
97 10'
094
084
074
073
131
00
081
10
12
072
091
114
112
110
108
17
12
092
140 06
136 52
133 51
95
93
92
90
093
E.
083
082
F.
/x
deg.,
scale=110 deg.
22
32
42
56
28
46
06
28
Scale
070
069
068
067
066
88 52'
060
73 44'
87
85
84
82
16
059
44
08
36
058
056
72 19
70 54
69 30
68 08
065
064
81 05'
055
66 44'
79 35
78 06
76 38
75 10
054
65 22
64 00
62 40
61 20
063
062
061
Scale
(deg.)
(deg.)
057
053
052
051
60 00'
050
circle,
071
106 12'
104
102
100
98
Scale
(deg.)
100
097
=35
Scale
(deg.)
/z
scale,
j sc =3000
cm
2
3
to 100 at
j> S
cm.
Scale
H
30000
29968
29905
29779
29620
c= 1500 cm
extending vertically along line through centre of circle (xsc = 1500 cm),
j; sc =8796.
(cm)
j> S
p.
runs from
deg. at
to 30 deg. at
Scale
/*
at
6
7
8
(cm)
29399
29130
28813
28465
28054
Scale
/*
10
11
12
13
14
Scale
(cm)
27595
27088
26535
25950
25299
15
16
17
18
19
(cm)
24603
23877
23085
22263
21375
Scale
Scale
/*
20
21
22
23
24
(cm)
20457
19494
18480
17421
16314
/*
(cm)
25
15174
26
27
28
29
13986
12753
11472
10158
30
8796
extending vertically along line parallel and to right of scale E (* sc =341 cm), d* (right side of
r.l.u. at j> sc =3000 cm to 050 r.l.u. at j> S c=H50 cm, at d* intervals of 001 r.l.u., corresponding to linear scale intervals of 0370 cm.
G. d*
scale,
scale) runs
H. Fd*
to 30
from 000
F=600 cm, coincident with scale G. Fd* (left side of scale) runs from
c=l 150 cm at intervals of 1 mm with linear scale intervals of 0617 cm.
scale, for
mm at
,y S
199
mm at
j> sc
=3000
cm
4.5.
TABLE
4.5.5
Angular Setting Error in Terms of Displacement of Zerolevel Lattice Plane on the Buerger Precession Photograph
A = displacement in reciprocallattice
Table entries
e,
FA
(cm)
(r.l.u.)
01
02
03
04
05
06
07
08
09
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
text,
/*
00167
00333
00500
00667
014'
014'
00833
01000
01167
111'
25
39
01333
01500
53
2 05
01667
01833
02000
02167
02333
02500
02667
02833
03000
03167
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
30
05000
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
03667
03833
04000
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
03333
03500
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'
29
28
p. = camerainclination angle.
equation 4.5(4), and Fig. 4.5.5).
10
6
6
6
6
27
F=
04167
04333
04500
04667
04833
25
26
units;
2 04'
4.5.
TABLE
4.5.6
n=
Setting Constants
yrot
fjL
^0
Yrot
(r.l.u.)
(cm)
(deg.)
45 00'
1000
3000
001
44 12
43 24
42 37
1013
3039
1028
1041
004
0029
0057
0086
0115
41
005
0143
006
0172
0201
0230
0259
012
0288
0317
0346
13
014
0376
0405
015
0435
0464
0494
0524
0554
002
003
007
008
009
010
011
016
017
018
019
020
021
022
023
024
025
026
0585
0615
0646
0677
0708
H
(deg.)
035
1071
20 55'
1321
3963
036
1105
1326
3978
3084
037
1141
1331
3123
038
1177
1053
3159
039
1213
20 19
19 42
19 06
18 29
1341
3993
4008
4023
41 05'
1066
3198
040
1250
17 55'
1346
4038
40 20
1078
3234
041
1288
17
17
1350
39 35
38 50
38 06
1090
3270
042
1326
1355
1102
043
1365
1113
3306
3339
16 41
16 06
044
1404
15 30
1363
4050
4065
4077
4089
37 25'
51
1359
3369
045
1444
14 54'
1367
4101
1134
4110
4122
15
33
1155
3465
048
1568
1377
4131
1165
3495
049
1610
14 19
13 43
13 08
12 33
1370
1145
046
047
1484
57
3402
3435
1380
4140
33 52'
1174
3522
050
1654
11 57'
1384
33 10
32 29
31 49
31 08
1184
051
1699
1386
052
1744
22
10 47
1389
1202
3552
3579
3606
053
1791
10
1392
1211
3633
054
1838
12
9 37
1394
4152
4158
4167
4176
4182
30 28'
1219
3657
055
1887
9 02'
1397
4191
1227
3681
056
1937
28
1399
1235
3705
057
1988
1401
4197
4203
2040
2094
7 53
7 18
6 44
1403
4209
1404
4212
1406
4218
4224
4227
4230
4233
29
29
28
27
1193
49
09
30
1243
3729
058
51
1250
3750
059
060
029
26
25
25
24
1265
030
0901
24
031
0934
0968
1002
23 24
22 47
22 09
21 32
1036
1336
1123
1258
032
033
034
D=lcm D=30cm
40
36
35
35
34
27 12'
028
Yrot
(cm)
0740
0771
0803
0836
0868
027
^0
I
(r.l.u.)
D=lcm D30cm
34
55
1272
17
1279
3774
3795
3816
3837
39
1285
3855
064
or
1292
3876
3894
3912
3930
3945
065
1298
1304
1310
1315
061
062
063
066
067
068
069
201
1525
2149
2206
2264
2324
2386
2451
2517
2586
2657
2731
11
6 09'
1374
34
1408
5 00
4 25
1410
1411
51
1409
3 17'
1412
2 42
2 08
1
33
59
1413
1413
1414
1414
4236
4239
4239
4242
4242
4.6.
Randomorientation 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
ruler,
[1]
pattern.
4.6.1.
When
Ka
Standards
CoK ai
MoKa h CuKa
(1950).
FeKa,,
CrK ai
l5
0=0(01)8999;
known,
Ka
NiKa 1?
CuK ai
={xyz)
,
FeKa l5
[3]
Then
The
vs.
for
System
tfn
six
2
2
2
V(* +y +z )
Mo.
[4]
*"
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.
RANDOMORIENTATION 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)
siniS
The
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)
highsymmetry structures.
p=h 2 +k'
4.6.2.
Determining
Unknown
P^
fact that
d
The
sum of
the
V(h +k +l
2
+ k2+hk \ for
r=
three squares
hexagonal
q(c/a) 2
(1)
4=4/3
all
of an integer which
for tetragonal
<7=1
Lattice Constants
i.o A.
20
Fig. 4.6.2.(1).
bodycentred
2.5
3.0
4.0
5.0
6.0
7.0
lattice.
203
8.0
lines
correspond to
4.6.
RANDOMORIENTATION METHODS
TABLE
Quickreference Table of
A,
d (Spacings)
vs.
4.6
CrKa
FeKa
CoKa
NiKa
CuKa
MoKa
RhKa
AgKa
2290(9)
1937(3)
1790(2)
1659(1)
1541(8)
0710(7)
0614(7)
0560(9)
20
00
1313
1110
1026
951
883
407(2)
352(2)
321(4)
656(3)
555(0)
512(9)
475(3)
441(7)
203(6)
176(1)
160(7)
437(6)
370(0)
341(9)
316(9)
294(5)
135(7)
116(9)
107(1)
328(2)
277(6)
256(5)
237(7)
220(9)
101(8)
881
804
2626
2221
2052
1902
1767
815
705
643
2189
1851
1710
1585
1473
679
587
536
1876
1587
1466
1359
1263
582
503
459
1642
1389
1283
1189
1105
509
441
402
1460
1235
1141
1057
983
453
392
357
10
1314
1111
1027
952
885
408
353
322
11
1195
1011
934
865
804
371
321
293
12
1096
927
856
794
738
340
294
268
13
1012
856
791
733
681
314
272
248
14
940
795
734
681
633
292
252
230
15
878
742
686
636
591
272
823
696
643
596
554
255
2355
2208
2148
16
17
18
775
655
606
561
522
240
732
619
572
530
493
227
19
694
587
542
503
467
20
660
558
515
478
21
629
532
491
455
22
23
24
601
508
469
575
486
551
25
26
27
28
29
2015
1793
215
2079
1965
1862
444
2046
1770
1615
423
1950
1687
1539
404
1862
1611
1470
449
435
416
387
1782
1542
1407
466
431
399
371
1709
1478
1349
529
448
414
1296
398
3562
3427
1420
431
3833
3688
1642
509
1580
1366
1247
491
415
383
3553
1522
1316
1201
473
400
370
3429
3302
3187
1469
1270
1159
457
387
358
3313
3079
1419
1228
1120
30
443
3743
3458
1084
3625
3349
2979
2885
1188
429
3205
3104
1373
31
1330
1150
1049
32
33
34
416
3514
3247
3009
1289
1115
403
3411
3152
2921
2797
2714
1251
1082
392
3313
3062
2837
2637
1215
1051
1017
0987
0959
35
36
37
38
39
3809
3221
3135
2977
2897
2821
3518
2975
1091
2902
2564
2495
2430
2368
2309
1022
0995
0969
0944
3431
2759
2684
2614
2548
2485
1182
3707
3610
1065
0921
3053
2749
2681
204
1150
1120
1897
1699
0933
0908
0884
0861
0840
4.6.
RANDOMORIENTATION METHODS
TABLE
4.6 (continued)
CrKa
FeKa
CoKa
NiKa
CuKa
MoKa
RhKa
AgKa
2290(9)
1937(3)
1790(2)
1659(1)
1541(8)
0710(7)
0614(7)
0560(9)
3349
3271
2832
2766
2617
2556
2254
1039
2201
1015
0899
0878
0801
42
43
44
3196
2703
2498
2151
0992
0858
0783
3125
2643
2103
2586
0970
0949
0839
3058
2442
2389
2425
2369
2315
2263
2214
0820
0766
0749
45
46
47
48
49
2993
2931
2531
2339
0733
2291
0787
0718
2873
2429
2245
0771
0703
2817
2762
2381
2201
2336
2158
0929
0909
0891
0874
0857
0803
2479
0756
0741
0689
0676
50
2292
2118
1963
1824
0841
2250
2210
2171
2134
2079
2042
1927
1791
0651
1892
1759
0825
0810
0727
0714
52
53
54
2710
2661
2613
2567
2523
2006
1972
1859
1728
1827
1698
55
56
57
58
59
2481
2440
2401
2363
2326
2098
2063
1939
1797
1669
1907
1767
1642
2030
1876
1739
1616
1998
1846
1711
1590
1967
1818
1685
1566
A,
20
40
41
51
2058
2168
2123
2014
2080
2040
2001
1933
1973
1895
1859
60
2291
1937
1791
1659
1542
61
2257
1909
1764
1634
1519
62
63
64
2224
2192
2162
1881
1738
1611
1497
1854
1713
1588
1476
1828
1689
1565
1455
65
66
67
68
69
2132
1803
1666
1544
1435
2103
1779
1644
1523
1415
2075
2048
2022
1755
1622
1503
1397
1732
1601
1483
1379
1712
1581
1464
1361
70
1997
1689
1561
1446
1344
71
1973
1668
1542
1429
1328
72
73
74
1949
1648
1523
1412
1312
1926
1628
1505
1395
1296
1903
1610
1487
1378
1281
0796
0783
0770
0757
0745
0733
0722
0689
0677
0663
0640
0629
0618
0666
0607
0655
0597
0644
0587
0634
0624
0578
0569
0711
0700
0690
0680
0670
0615
0606
0597
0588
0580
0661
0652
0643
0635
0627
0572
0564
0557
0550
0543
0508
0502
0496
0620
0612
0604
0597
0590
0536
0529
0489
0483
0523
0477
0517
0511
0471
0466
0505
0499
0494
0488
0483
0461
0456
0451
0446
0441
0478
0436
75
76
77
78
79
1882
1591
1470
1362
1266
1861
1573
1454
1347
1252
1840
1556
1438
1332
1238
1820
1539
1422
1318
1225
1801
1523
1407
1304
1212
0584
0577
0571
0565
0559
80
1782
1507
1393
1291
1200
0553
205
0701
0820
0561
0553
0545
0537
0529
0522
0515
RANDOMORIENTATION METHODS
4.6.
f7.0
160
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
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
cosjS*
Aa*c*
is
2
+22fc#>*c*
4=2/iV
2
Any pair
cos a*
l/dh0l 2 l/dh0l 2
cos j3*=4hla*c*
first
(In practice
one
If
cos p*
also a*
and
y*.
2
values will
'101
1
suitable pair
no
Hence
2
d
"101
If,
30
lattice.
preting
constants
2.5
Fig. 4.6.2(2).
No
0.4
/?*
206
4.6.
RANDOMORIENTATION METHODS
TABLE
Data for Construction of
Bunn Chart
4.6.2A
Powder Patterns
c/a
log (c/a)
001
002
003
06
06990
05229
03979
03010
02218
09830
09626
09355
09031
08665
08
00969
07852
06990
04881
03010
01397
02
03
04
05
10
15
01761
20
03010
03979
25
30
04771
40
06021
06990
50
60
80
c/a
02305
008
009
006
007
15376
15052
18573
14685
18203
13872
17394
13010
16532
19031
10902
14424
16922
18861
09031
12553
15052
16990
18573
07417
10939
13438
15376
16960
18299
06021
03716
09542
07238
05393
03860
01412
12041
13979
15563
16902
09737
07891
06360
03911
11675
13258
14597
09830
08298
05849
11413
12752
09881
07432
11220
08772
100
101
102
103
104
02110
0010
005
15646
01871
00338
07782
09031
004
I
10000
02
03
00832
04
01397
03010
04228
05
06
08
05931
06990
10
08403
09031
09355
15
20
25
19458
30
18062
19085
40
15757
50
60
13912
16780
14935
17695
15849
12381
13403
14319
80
09932
10954
11870
09542
09737
09830
09881
09933
207
10000
10000
15546
10000
15315
18692
10000
15059
18377
10000
14517
17692
10000
10000
13979
16990
12840
15393
10000
12041
14150
16031
10000
11504
13229
14870
10000
11139
12553
13979
10000
10000
10000
10706
11674
12747
10474
10338
11165
11978
10850
11478
10000
10195
10504
10901
19294
17494
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
4.6.2A (continued)
Bunn Chart
Powder Patterns
c/a
105
106
15
107
109
108
19235
20
17634
25
16345
17655
30
15315
16532
17634
18633
40
13823
14855
15824
16726
19542
17563
16103
19031
18820
50
12840
13703
14542
15344
60
12171
12892
13612
14319
80
11364
11870
110
111
112
113
c/a
114
115
116
117
02
01139
10164
03
10344
05
02178
04407
06021
10792
15710
15563
18808
06
07238
11020
15404
18541
08
11430
15078
11761
14771
17972
17404
19542
15
08923
10000
11413
12285
14175
16184
17999
20
12041
12553
13802
15315
16812
18195
19445
25
12366
12700
13571
14721
15942
17137
18254
19285
14314
13823
16335
15254
14601
17324
16020
13558
15315
14508
14045
18261
16780
15806
13403
13763
14186
04
10
10561
30
12553
12788
40
12747
12881
50
12838
12926
13424
13258
13174
60
12891
12951
13126
208
15195
118
I
19138
17518
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
4.6.2A (continued)
Bunn Chart
Powder Patterns
cja
200
01871
10474
03
05189
07417
09031
10292
10961
08
10
15
04
206
11504
12041
16021
16021
19031
12538
16021
18852
11934
13366
16021
18481
13010
13979
16021
18129
14423
14881
16021
17434
18821
20
15052
15315
16021
16990
18062
19138
25
15376
15546
16021
16711
17524
18386
19250
30
15563
15682
16021
16532
17160
17853
18573
40
15757
15825
16021
16329
16745
17189
05
06
c/a
210
211
212
02
213
214
215
06
08
12903
14084
16425
18715
10
13979
14771
16532
18451
15
15393
15763
16714
17945
19235
20
16021
16233
16812
18573
19542
25
16348
16482
16868
17634
17417
18141
18898
30
16532
16628
16902
17324
17853
18451
40
16726
16780
16939
17190
17518
04
05
19294
216
02840
06158
08386
10000
11217
03
207
02
205
204
203
202
201
10621
11240
11908
16167
12553
16233
19138
13136
16299
18999
209
19085
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
4.6.2A (continued)
Bunn Chart
for Construction of
Powder Patterns
c/a
220
221
02
222
223
300
301
302
303
I
11035
04
04881
08199
10428
11980
12934
16582
12041
13802
16812
19445
12553
13229
14150
16711
05
16990
19542
06
13259
14553
17040
19413
13770
14938
17262
19542
08
14944
15719
17451
19350
15456
19542
16021
16532
17782
19294
16532
16151
16990
17746
10
18129
19542
15
17434
17669
18305
19195
17945
18155
18728
19542
20
18062
18195
18573
19138
18573
18692
19031
19542
25
18386
18472
18721
19105
18898
18974
19196
19542
30
18573
18633
18808
19085
19085
19138
19294
19542
310
320
400
410
330
420
500430
510
03
c/a
02
05393
08711
10939
11165
12203
05850
09168
06990
07891
08860
09830
10000
10308
11209
08155
11462
08403
03
11721
12178
13148
13318
04
11397
12537
13439
13701
13949
14407
15432
15517
05
13010
14150
15052
15315
15563
16021
16990
17160
06
14228
15411
16269
16532
16780
17238
18207
18378
08
15913
17053
16954
18218
18466
18924
10
16990
18129
19031
19294
19542
19542
440
530
600
610
540
630
11871
11978
15189
12382
15700
17417
15296
17525
19031
19138
15
18403
20
19031
25
19355
30
19542
c/a
520
02
10474
10902
11165
11413
03
13792
14219
14483
14731
04
16021
16448
16711
05
17634
18062
18325
16960
18573
06
18852
19279
19543
210
620
I
11532
14850
17079
18692
17929
19542
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
4.6.2A (continued)
Bunn Chart
Powder Patterns
311
321
401
411
331
421
c/a
501^31
511
11291
11648
11978
12082
12185
12499
03
12413
12991
13499
13657
13808
14098
14744
14863
04
13505
14241
14870
15061
15244
15588
16345
16481
05
14472
15315
16021
16233
16435
16812
17634
17782
06
15292
16208
16964
17189
17404
17803
18665
18818
08
16544
17546
18359
18600
18828
19250
10
17404
18451
19294
19542
441
531
601
611
621
502432
512
02
15
18592
20
19138
25
19424
c/a
521
03
15200
15514
04
16868
17223
17417
17655
17756
05
18195
18573
18808
19031
19138
19445
06
19249
322
402
412
332
422
c/a
312
04
16837
17194
05
06
17160
17473
17634
18050
17524
18062
18559
08
18022
18758
19387
10
18451
19294
15
19114
20
19445
17629
18295
18716
211
17731
17929
18325
18573
18868
19157
19138
19243
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
Bunn Chart
4.6.2B
for indexing
R denotes
001
c/a
log (c/a)
02
06
06990
05229
03979
03010
02218
09774
09508
09160
08751
08297
08
00969
03
04
05
15
01761
20
03010
25
03979
01140
18293
17840
13341
16863
19362
12341
15863
18361
10000
13522
16021
17959
19542
08004
06320
11526
14023
15963
17547
18885
09842
12341
14279
15863
17202
15762
04881
02531
50
06990
07782
09031
00663
00882
009
0010
08403
06052
04185
02640
00178
0011
03
04
05
06
08
10
15
20
18361
19384
30
16922
17945
18861
40
14572
15595
16510
17381
50
12705
13727
14643
15471
80
12840
14423
10489
12073
13412
06684
05139
02676
08622
07077
10206
11545
08660
06198
09999
07537
100
101
102
103
R(012)
02956
00299
02450
03979
05110
02
60
10901
08551
25
11159
08697
12182
09720
007
14771
04771
008
006
14318
06021
c/a
005
15181
30
80
004
15528
40
60
003
07320
06320
03979
01984
00299
10
002
13097
13925
10635
11463
212
04614
10000
10000
15657
10000
15406
10000
15119
18451
10000
14810
18065
06632
07570
08751
09254
09508
10000
14181
17256
10000
13591
16463
10000
12430
14771
10000
11684
13547
10000
11211
12688
09652
09801
09872
09911
09950
10000
10902
12083
10000
10547
11390
10000
10364
10910
10000
10000
10258
10657
10384
10148
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
c/a
105
R(015)
19587
10
18709
Bunn Chart
for indexing
104
08
4.6.2B {continued)
106
107
108
R(018)
109
1010
118
15
16767
18451
20
15274
16803
18147
19334
25
14162
15528
16767
17883
18893
30
13332
14542
15673
16714
17669
18545
19353
18861
14982
15821
16610
17350
17582
15224
14203
15892
115
116
40
12231
13169
14094
50
11574
12302
13052
13799
14525
60
11160
12966
13590
10695
11730
11064
12340
80
11477
11918
12380
110
111
112
113
114
c/a
02
06
01816
05071
07222
08751
09881
08
10
14800
10419
10843
15903
11309
15825
11761
15740
18751
12171
15654
18485
11403
12835
15489
17950
12341
13310
15351
13522
13979
15119
17460
16532
19331
15
20
14025
14288
14995
15963
17035
19294
18111
19144
25
14279
14449
14923
15614
16427
17289
18153
03
04
05
117
17959
18992
30
14423
14542
14881
15393
16021
16714
17434
18155
40
14772
14640
14836
15143
15542
16004
16510
17041
50
14643
14686
14813
15612
15978
16375
14682
14712
14800
15017
14945
15287
60
213
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
c/a
02
200
4.6.2B (continued)
Bunn Chart
for indexing
201
202
R(02l)
203
03065
06319
10614
03
11211
16021
04
08471
11840
16021
05
10000
12430
16021
06
11130
12951
16021
08
12652
13590
13768
16021
18259
10
14337
16021
17884
204
205
R(024)
206
207
R(027)
18893
18680
15
14771
15119
16021
17202
20
15274
15473
16021
16803
17704
18642
25
15528
15657
16021
16566
17231
17959
18709
18451
30
15623
15763
16021
16419
16922
17494
18103
18780
40
15822
15872
16021
16257
16568
16937
17350
17792
5*0
15892
15925
16021
16176
16384
c/a
210
211
212
213
214
300
301
R(122)
13128
16356
16559
13979
16767
19294
13561
14692
16966
19218
06587
09842
11993
13522
14652
08
15083
15755
17309
19074
16174
10
16021
16463
17569
18953
17112
15
17202
17404
17959
18751
20
17705
17819
18147
25
17959
18033
18247
02
11152
05
05495
08751
10902
12430
06
03
04
12156
302
11477
13814
14771
15556
16886
17995
18893
12688
17202
17499
19661
18293
16706
17460
18451
18642
19254
18796
18885
19144
18582
19011
19050
19107
19276
19195
19235
19353
30
18103
18221
18305
18545
18861
40
18252
18281
18367
18506
18694
214
18362
4.6.
RANDOMORIENTATION METHODS
TABLE
Data
for Construction of
4.6.2B (continued)
Bunn Chart
for indexing
R denotes
cja
300
220
310
400
320
410
R
11024
11359
13522
14279
14613
15673
16430
16765
17202
17959
18293
18332
19089
19423
06
19542
15902
16249
17151
08
19542
17423
17771
18673
19419
10
19542
18361
18709
15
19542
19542
19542
20
25
19542
30
19542
cja
420
430
520
610
07836
11091
08184
11439
09085
03
04
13243
13591
05
14771
15119
14492
16021
600
12341
R
02
11516
11958
12607
12726
12955
13379
03
14771
15213
15863
16210
16634
04
16923
17364
18014
15982
18133
05
18451
18893
19542
c/a
221
311
401
321
R(13l)
18361
411
501
331
R(05l)
02
11923
12062
12454
12813
13037
13454
13648
03
13382
13590
14162
14666
14973
15528
15782
04
14675
14927
15608
16548
17176
17460
05
15740
16021
16767
16196
17404
17782
18451
18751
06
16597
16895
17682
18349
18743
19437
18980
312
402
08
17828
18146
10
18625
18953
421
511
R(24l)
c/a
222
02
13743
14012
03
15902
16247
04
17595
17976
16864
17329
17468
05
18893
19294
17782
17959
06
18192
18400
08
18855
19108
10
19331
215
322
412
R(232)
17860
18451
18972
330
10266
09832
13087
15246
16767
17897
02
510
500
18220
18893
19476
18444
19165
Precision
4.7.
4.7.1. Introduction
The
dealing
is
method
mono
clinic
Cole
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
....(1)
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
(1)
4.7.2.
Photographic Methods
The
final result.
and
0.060
0.050
greatest weight,
0.070
them the
\\
0.080
The general
be outlined as follows:
0.090
[81]).
Weyerer
would be
[80]).
It
to orthorhombic,
known
Wilson
C.
to single crystals
J.
Xray wave
later.
216
4.7.
DebyeScherrer Method
4.7.2.1.
may be
by use of a
by reference
camera according
This method
to the
further subdivided
reflection region), or
90 20).
specimen.
Divergence of the primary
latticeparameter determination.
(a)
The Straumanis
film
effective
camera diameter.
If there are
Wilson
no
[84]
film
mountings
known by a previous
independent mechanical or optical measurement.
knifeedges be accurately
(c)
Hagg
[54]
frontreflection
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
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
(b)
and
Use of a standard substance mixed with the speci(see Bacon [47] and Andrews [46]). Data for
men
such as Al and Si, for several commonly used radiations will be listed in Vol. Ill of
specimens,
same
[52]),
may
film.
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
217
4.7.
TABLE
4.7.2.1
Source of error
Effect
Variations of terror
on0f
with0
(kird) cot 9
Film shrinkage
Remarks
Affects
only
van
Arkel
film
or
9 cot 9
Affects
calibration.
Specimen absorption
Specimen displacement
(a) toward entrance port
(b) toward exit port
cos 2 9
cos 2 9
(c)
Beam
0
sideways
divergence
(a)
1 specimen axis
(b)

specimen axis
Dispersion
polation to 0=t7.
2d,
2\sin0
found to give good
plots
down
results in practice
with linear
eliminated
20.
....(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
(b)
+ = toward higher
on
(a)
is
of specimen.
theoreti
4.7.2.2.
Method
In this method measurements are more conveniently
expressed in terms of the complement of 9
4>=\nd
....(3)
The corrections for film shrinkage are usually done by
means of previously calibrated knifeedges on the low
218
4.7.
circle,
make
do not
<f>
cf>.
<f>
<f>
</>
TABLE
4.7.2.2
Source of error
Effect
on
</>f
Film shrinkage
or
(b)
Beam
+=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>=ind.)
4.7.2.3
Source of error
Cameraf
Correction
Film shrinkage
Specimentofilm distance
Specimen transparency
Inclination of incident
beam
to specimen
normal
2<f>),
or
use
less
Beam
divergence
D= measured ring
diameter, 4>=\ttQ,
thin
p = linear absorption
219
coefficient,
D by D tan 2 a.
a = semiangle of divergence.
is
4.7.
4.7.2.3.
The
surface
<f>
2<\> c
(4)
best focusing
is
r=R/2
sin
(5)
</>
Method
The following description of this relatively new
method applies to focusing instruments employing
4.7.3. Counterdiffractometer
it
is
and
calibration,
and
87.70
88.50
88.00
20'
220
4.7.
c
o o
sl
4>
t>
H>
C
4>
O
T3
o3
O
co
E 'x
J
d c
bjj
o
o3
E
t*
lH
N Oh
s o
c
<D
l
60
"<3
03
X
SH
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>
4j
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
Sh
2
Oh
fc
<L)
HJ
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
Hl
"T3
pj
+>
03
ti
^> 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
4.7.
The use of a
specimen gives
flat
rise to
small geo
asymmetrically and
to smaller angles, as
shown in
of the reflection
Wilson
falling to zero at 0
[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
/jT=25\
It cos
i?[exp(2^csc0)l]
2/ztf
0.050
....(6)
where
is
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>

\l_=2cm.
0.050
due to specimen
i?=17cm)
for
0.040
A 20
are
solution which
0.030
is
angles O<20<4O.
\
1/
0.020
=L 2 sin 29J4R 2
\\
'
ZI20
(Peak, rad.)
0.010
Ao.5
\v\
0.000
'
60
30
90
120
150
=0428
=2? cos
sin 26/
0/7?
(a)
pR
(b)
(7)
(c)