2.

Geometry of Crystals II
Reciprocal lattice and
Symmetry

施劭儒

1
Outline
 2.1 Translation
2.1 Translation
 2.2 Reciprocal Lattice
 2.3 Symmetry
 2.4 Point Symmetry
 2.5 Graphic Representation
 2.6 Transformation Matrix

2
Translation
Definition
1-D T1-D= m a

2-D

T2-D= m a + n b

3-D

T3-D= m a + n b + p c

m, n, p = 0, 1, 2 , 3 and so

on 3
Translation How to obtain atomic positions of NaCl

Crystal Na+ at 000 + face-centering translations

Cl- at ½½½ + face-centering translations

4 positions of Na+ are

(0+0 0+0 0+0) (0+½ 0+½ 0+0)
(0+½ 0+0 0+½) (0+0 0+½ 0+½)

4 positions of Cl- are

(½+0 ½+0 ½+0) (½+½ ½+½ ½+0)
(½+½ ½+0 ½+½) (½+0 ½+½ ½+½)

Face-centering translations 4 positions of Na+ are

(0 0 0) (½ ½ 0) (½ 0 ½) (0 ½ ½)
Translati m n p
ons 4 positions of Cl- are
1st 0 0 0 (½ ½ ½) (0 0 ½) (0 ½ 0) (½ 0 0)

2nd ½ ½ 0 why not 1

3rd ½ 0 ½
4
Outline
 2.1 Translation
 2.2 Reciprocal
2.2 Reciprocal Lattice
Lattice
 2.3 Symmetry
 2.4 Point Symmetry
 2.5 Graphic Representation
 2.6 Transformation Matrix

5
Reciprocal Lattice
Why reciprocal space is important?
1. There is a direct relationship
between reciprocal lattice of a
crystal and its diffraction pattern.

2. The families of the crystal

planes (can be represented by
their normals) can be used to
define a pattern of reciprocal
lattice points. According this [0 0 1]
relationship, we can make a good
connection between a crystal and
its diffraction pattern.

Crystal Lattices in Reciprocal Space_(360p).mp4

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Reciprocal Lattice
Reciprocal lattice application:
How to determine the faces in the real crystal

[100]

[310]

200
000 310

220

TEM image of polycrystalline SrTiO3 Diffraction pattern from the selected area
(a red circle)

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Reciprocal Lattice
Definition c*
a*= (bc)/V c
b*= (ca)/V P
b
B C
c*= (ab)/V a
O A
a*, b* and c* (three vectors in reciprocal lattice)
are corresponding to a, b and c (three vectors of
the unit cell in the real space)
V: volume of the unit cell

c*= (ab)/V a  b = a b sin

(area of OACB) a · b = a b cos
=
(area of OACB) (height of cell)

= 1/OP = 1/d001
solid state physics - reciprocal lattice for bcc_(480p).mp4

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 Reciprocal lattice
How to construct reciprocal lattices in 2-D

1. Construct the lattice in real space 2. Determine the reciprocal vectors

3. Determine the d-spacings in real space 4. Complete the reciprocal lattices

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Reciprocal lattice
Examples

a* =1/(8*cos20o) = 0.133 nm-1

b* = 1/(12*cos20o)= 0.089 nm-1
*=70o

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Reciprocal Lattice
Examples cont.

a* =1/(17.2*cos19o) = 0.062
nm-1
b* = 1/(17.2*cos19o)= 0.062
Note: nm-1
*=109o
Square and rectangular

Rhombus and hexagonal

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 Reciprocal lattice
Lattice planes in real and reciprocal spaces
Planes 1
d3 Normal to planes 1 1
d2 o o
Planes 3 d*1

Normal to planes 2
Planes 2 3
Normal to planes 2
d1 3 d*2
d*3

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Reciprocal Lattice
Unit cell in the real space

13
Reciprocal Lattice
Unit cell in the reciprocal space

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Reciprocal Lattice
Overlap of lattice vectors of real and reciprocal spaces

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Reciprocal Lattice
Relationship between real and reciprocal spaces

020
120 in real space
010
110
in real space
000
100

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Reciprocal Lattice+Translation
Real space

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Reciprocal Lattice+Translation
Reciprocal space

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Outline
 2.1 Translation
 2.2 Reciprocal Lattice
 2.3 Symmetry
2.3 Symmetry
 2.4 Point Symmetry
 2.5 Graphic Representation
 2.6 Transformation Matrix

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Symmetry
Definition
■Motif: the fundamental part
of a symmetric design that,
when repeated, creates the
whole pattern

■ Operation: some act that

reproduces the motif to
create the pattern

■ Element: an operation
located at a particular point
in space Artifact One Symmetry in Nature_(360p).mp4

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Symmetry (Rotation symmetry)
Escher Example 1 Definition: an object that looks the
same after a certain amount of
rotation.

Rotate 180
360(0 o

)
p1/p2
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 Symmetry and point groups
Escher Example 2

Rotate 360(0)
90
270
180 o

An object may have more than one rotational symmetry p2 or p4 22

2-D Symmetry
Escher Example 3

Glide plane

Partial translation
+
Reflection

=Glide

pmg
m
23
Symmetry
Escher example 4

p4g

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Outline
 2.1 Translation
 2.2 Reciprocal Lattice
 2.3 Symmetry
 2.4 Point Symmetry
2.4 Point Symmetry
 2.5 Graphic Representation
 2.6 Transformation Matrix

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Point Symmetry
Definition
Point symmetry operation: a symmetry operation
specified with respect to a point in space which
does not move during the operation.

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Point Symmetry
Preview of point group
32 point groups are from symmetry elements
Symmetry elements: 1, 2, 3, 4, 6, i, m, and /

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Rotation Symmetry (1st symmetry elements)

Two fold rotation

=360o/2 Operation
(i.e.180o)rotation
to reproduce a
motif in a
symmetrical 6
pattern

The symbol for a two-fold

rotation
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Rotation Symmetry (1st symmetry elements)

Three fold rotation

=360o/3 Operation
(i.e.120o)rotation
to reproduce a
motif in a
symmetrical
pattern

The symbol for a three-fold

rotation

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Rotation Symmetry
High and Low Symmetry
4-fold 2-fold

English flag Japanese chess

(Only use ¼ volume of the (Only use ½ volume of the
pattern can represent the whole pattern can represent the whole
pattern) pattern)
High symmetry Low symmetry

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Rotation Symmetry (1st symmetry elements)

Restrictions on rotation elements

m  a  a  2a cos 
m  1 2 cos 
cos   (m  1) / 2
Constraints:
m is an integer
cos   1

m cos = (m-1)/2 =360o/n n-fold rotation

-1 -1 180o 2
0 -1/2 120o 3
+1 0 90o 4
+2 +1/2 60o 6
+3 +1 0o or 360o 1 31
Rotation Symmetry (1st symmetry elements)

Question 1
 Please use the mathematical equation to
prove why five-, seven- and eight-fold do
not exist in theory of classic crystallography?

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Rotation Symmetry (1st symmetry elements)

Quasi crystals
A quasiperiodic crystal, or, in short, quasicrystal, is a structure that is
ordered but not periodic. A quasicrystalline pattern can continuously
fill all available space, but it lacks translational symmetry. While
crystals, according to the classical crystallographic restriction
theorem, can possess only two, three, four, and six-fold rotational
symmetries, the Bragg diffraction pattern of quasicrystals shows sharp
peaks with other symmetry orders, for instance five-fold.

Roger Penrose (1976) proposed a set

of just two tiles, up to rotation,
(referred to as Penrose tiles) that
produced only non-periodic tiling of
the plane.

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Rotation Symmetry (1st symmetry element)

Nobel prize in chemistry 2011

Prof. Daniel Shechtman (Israel)
(Discover of quasi crystal)

Diffraction pattern of Ho-Mg-Zn

A Ho-Mg-Zn icosahedral quasicrystal crystal
formed as a dodecahedron
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Rotation Symmetry (1st symmetry element)

Point and translation symmetry

The lattice and point

group symmetry
interrelate (repeat).
The reason is that
they are properties of
the overall pattern.

This concept can

explain why 5-fold
and >6-ford (e.g. 7-
and 8-fold) cannot
work in crystals.

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Rotation Symmetry (1st symmetry elements)

Summary

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Inversion (2nd symmetry elements)

Definition

Inversion (i):
Reflection across a
“mirror plane”
reproduces a motif.

inversion through a center

to reproduce a motif in a
symmetrical pattern
= symbol for an inversion
center

Note: inversion is identical

to 2-fold rotation in 2-D,
but is unique in 3-D (try it
with your hands)
37
Reflection (3rd symmetry element)

Definition

Reflection (m):
Reflection across a
“mirror plane”
reproduces a motif.

Symbol of a
mirror plane

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Point Symmetry
So far…

Seven unique point symmetry operation:

1, 2, 3, 4, 6, i and m

Rotations are congruent (all equal) operations

Reproductions are identical

Inversion and reflection are enantiomorphic

(mirror) operations
Reproductions are identical “opposite-handed”

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Improper Rotation (4th rotation element)

Definition
Improper Rotation:

a. Rotor-Reflection:
A rotation followed by a reflection ( n~ )

b. Roto-Inversion:
A rotation followed by a inversion ( n )

Note: 1. Inversion and Reflection are also Improper rotations.

2. Improper rotation means partial step of the rotations will not
exist in the final form.

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Improper Rotation (4th rotation element)

1-fold roto-inversion

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Improper Rotation (4th rotation element)

2-fold roto-inversion

Note: Identical to mirror symmetry

42
Improper Rotation (4th rotation element)

3-fold roto-inversion

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Improper Rotation (4th rotation element)
3-fold roto-inversion cont.

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Note: The symmetry of an octahedron
Improper Rotation (4th rotation element)

4-fold roto-inversion

45
Improper Rotation (4th rotation element)
4-fold roto-inversion cont.

46
Improper Rotation (4th rotation element)
6-fold roto-inversion cont.

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Outline
 2.1 Translation
 2.2 Reciprocal Lattice
 2.3 Symmetry
 2.4 Point Symmetry
 2.5 Graphic Representation
2.5 Graphic Representation
 2.6 Transformation Matrix

48
Projections (3D-2D)

49
Proper and Improper Rotations

50
Proper Rotation
Rotation (rotation about a point)
Looking
parallel and perpendicular

51
Improper Rotation
Inversion (through a center)

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Improper Rotation
Reflection (across a plane)

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Improper Rotation
4-fold roto-inversion (through a center)
1 2 3 4
+ + + -， +

，- ，-
+

5 6 7
+ + +

，- +，- ，-
，-

+ + +

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Improper Rotation
Questions 2 and 3
 Please draw each step of symmetry elements of 3 and 6
using graphic representation.

 Why this course does not introduce the details of

~
“Improper Rotation” ( n )?

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Outline
 2.1 Translation
 2.2 Reciprocal Lattice
 2.3 Symmetry
 2.4 Point Symmetry
 2.5 Graphic Representation
 2.6 Transformation Matrix
2.6 Transformation Matrix

56
Transformation Matrix
Definition c
r‘ = R r (x’, y’, z’)

r: Initial position
r’: Position after operation
R: Transformation matrix (x, y, z)

b
 x'  a11 a12 a13   x 
 y '  a a23   y 
   21 a22
 z '   a31 a32 a33   z 
a

a11  a22  a33 Hint:

Trace (Tr):

Determinant (Det): a11 a22 a33  a12 a23a31  a13a21a32

 a13a22 a31  a11 a23a32  a12 a21a33

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Transformation Matrix
Rotation
Trace should be any integer
cos   sin  0
(Constraint)
T   sin  cos  0 Trace=1+2cos

 0 0 1

Note: Rotation through c axis (i.e. [0 0 1])

N-fold rotation  = 360o/n Trace Determinant

2 180o -1 +1
3 120o 0 +1
4 90o +1 +1
6 60o +2 +1
1 0o or 360o +3 +1

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Transformation Matrix
Inversion and reflection
Inversion r’={i}(x, y, z)
 1 0 0   x ,   1 0 0   x    x 
 , 
T   0  1 0  y
    0  1 0   y    y 
   
 0 0  1  z   0 0  1  z    z 
,
 

Reflection along [0 1 0] r’={m[0 1 0]}(x, y, z)

1 0 0   x ,  1 0 0   x   x 
 , 
T  0  1 0 y
    0  1 0   y    y 
   
0 0 1  z  0 0 1  z   z 
,
 

59
Transformation Matrix
Matrix multiplication
4-fold roto-inversion ( 4)
14  4
  1 0 0  0  1 0   0 1 0 
 0  1 0  1 0 0   1 0 0 
    
 0 0  1 0 0 1  0 0  1
n-fold roto Trace Determinant
inversion
1 -3 -1
2 1 -1
3 0 -1
4 -1 -1
6 -2 -1

Note: Determinant -1 for improper rotation, +1 for proper rotation 60

Transformation Matrix
Appendix

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