Symmetry

Point group
Bravais lattice
Space group
Ott Chapter 6, 7, 8, 9 (9.2, 9.6, 9.7 제외, Fig 9.4 포함), 10
Sherwood & Cooper Chapter 3.1 ~ 3.8
Hammond Chapter 2.1 ~ 2.5; 3.1 ~ 3.3; 4.1 ~ 4.7; 5.1 ~ 5.6; 12.5.1 ~ 12.5.2
Krawitz Chapter 1.1 ~ 1.8; 2.1 ~ 2.4

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 1

Symmetry
 All repetition operations are called symmetry operations.
 Symmetry consists of the repetition of a pattern by the application of specific rules.

 When a symmetry operation has a locus, that is a point, or a line, or a plane that is
left unchanged by the operation, this locus is referred to as the symmetry element.

Symmetry operation Geometrical representation Symmetry element

Rotation Axis (line) Rotation axis

Inversion Point (center) Inversion center (center of symmetry)

Reflection Plane Mirror plane

Translation vector Translation vector

rotation

rotation reflection inversion

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 2
 Symmetry operation, symmetry elements
(1) Translation (2) Rotation; 1 2 3 4 6
(3) Reflection; m (= ) (4) Inversion (center of symmetry ) (= )
(5) Rotation-inversion; (=center of symmetry), , , (= mirror),
(6) Screw axis; rotation + translation 21, 31, 32, 41, 42, 43, 61,---, 65
(7) Glide plane; reflection + translation, a, b, c, n, d

Rotation Screw Glide

axis axis plane

rotation inversion

t/2

reflection translation 3 31

Ott Chap 10
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Pecharsky Chap 2, 3 3

Rotation Axis
 general plane lattice
 180o rotation about the central lattice point A  coincidence
 2-fold rotation axis; symbol 2, (normal to plane of paper), 

(parallel to plane of paper)

360o 2π
Order (multiplicity) of the rotation axis n= =
φ φ

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 4
 Equivalent vs. Identical
 Two objects are EQUIVALENT
 When they can be brought into coincidence by application of a
symmetry operation.

 Two objects are IDENTICAL

 When no symmetry operation except lattice translation is involved.
 equivalent by translation

 All A’s are equivalent to one another

 A is not equivalent to B

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 5

Rotation Axis
 n-fold axis n = 360 = 2π
o
φ: minimum angle required to reach a position
φ φ
indistinguishable from the starting point

 Axis with n > 2 will have at least 2 other points lying in a plane ⊥ to it.
 3 non-colinear points define a plane.  must be a lattice plane.
(translational periodicity)

3-fold axis 4-fold axis 6-fold axis

φ = 120o, n = 3 φ = 90o, n = 4 φ = 60o, n = 6

 In space lattices and consequently in crystals,

only 1-, 2-, 3-, 4-, and 6-fold rotation axes can occur.
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 6
Why there is no 5-fold rotation axis?
 The points generated by rotation axis must fulfil the conditions for being a
lattice plane --- parallel lattice lines should have the same translation period
(all the lattice points should have identical surroundings).

3-fold
rotation axis  Lattice translation moves I  IV
 4 points produce a unit mesh of a lattice plane

 3 fold axes are compatible with space lattice

No 5-fold rotation axis in space lattice

II-V and III-IV parallel but not equal or integral ratio

φ= 72o, n=5  no 5-fold axes in space lattice

This structure does not have translational symmetry in 3-dimensions

 do not have finite unit cell  quasicrystal

 Quasi – because there is no translational symmetry
 Crystal – because they produce discrete, crystal-like diffraction patterns

It is impossible to completely fill the area in 2-dimensions with

pentagons without creating gaps
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 7

Rotation axis > why 1, 2, 3, 4 and 6 only ?

 limitation of φ set by translation periodicity
r r r
b b = ma where m is an integer
B B’ ma = a − 2a cosφ
m = 1 − 2 cosφ
1− m
cos φ =
φ
2
A
φ r A’ m cos φ φ n
a -1 1 2π 1
0 ½ π/3 6
1 0 π/2 4
1, 2, 3, 4, 6
2 -½ 2π/3 3
3 -1 π 2
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses See Sherwood & Cooper page 78 8
Symmetry operation vs Symmetry element, Proper vs Improper

 Rotation by 60o around an axis  symmetry operation

 6-fold rotation axis is a symmetry element which contains six
rotational symmetry operations

 Proper symmetry elements

Rotation axes, screw axes, translation vectors
 Improper symmetry elements
Inverts an object in a way that may be imaged by rotation inversion
comparing right & left hands
Inverted object is called an enantiomorph of the
direct object (right vs left hand)
Center of inversion, roto-inversion axes, mirror plane,
reflection translation
glide plane

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 9

Symmetry Element

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 15.2 10
Reflection

 reflection, a plane of symmetry or a mirror plane, m, | (bold line),

Lattice line tilted
Lattice line // m w.r.t. m

.
Ott page 62
rectangular centered rectangular

down
up

myz (mx) mxy (mz) .

Black & Red; enantiomorphs
down, left

up, right
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 Hammond Chap 4 11

Inversion

 inversion, center of symmetry or inversion center, 1

Ott page 63

Hammond page 82

Ott page 64

All lattices are centrosymmetric.

[Link]/craig/diagrams/

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 6 Hammond Chap 4 12
Compound Symmetry Operation
 compound symmetry operation 4 + 1bar
compound combination
 two symmetry operation in sequence as a
single event

 combination of symmetry operations

 2 or more individual symmetry operations are
combined, which are themselves symmetry
4 & 1bar are
operations. 4 & m are present
not present

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott page 6 13

Rotoinversion
 compound symmetry operation of rotation and inversion

 rotoinversion axis n
 1, 2, 3, 4, 6  (=center of symmetry), (= mirror), , ,

2(≡ m)
1 1
2

mxy (mz)

3 ≡ 3 +1 3 • 4
•
Rare case of 5
“compound symmetry •
operation = combination 2
• down, left of symmetry operation” •
up, right
6
1
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap14
6
Symmetry elements of a Cube (정육면체)

 center of symmetry

 nine mirror planes m m

i
 six diad axis
 four triad axis

 three tetrad axis

직각 방향 :3개 면 대각선 방향 :6개

X=2 X=3 X=4

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 15

Symmetry elements of a Tetrahedron & Octahedron

 Symmetry elements of a octahedron ≡ those of a cube

 Symmetry elements of a tetahedron

 six mirror planes

 three (inverse tetrad axis)

 Four 3-fold rotation axis

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 16

Point group
 Complete set of symmetry elements  symmetry group

 Limited # of symmetry elements (ten) & all valid combination among them  32
crystallographic symmetry groups  32 point groups

 Limited # of symmetry elements (ten) + the way in which they interact with
each other  limited # of completed sets of symmetry elements (32 symmetry
groups = 32 point groups)

 Point group - a group of point symmetry operations whose operation leaves at

least one point unmoved (lattice translation is not considered in point group.)

 Point group  symmetry elements in these groups have at least one common
point and, as a result, they leave at least one point of an object unmoved.

When a symmetry operation has a locus (that is a point, a line, or a plane) that is
left unchanged by the operation, this locus is referred to as the symmetry element.

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 17

32 Point Groups

 The point groups are made up from point symmetry operation and
combinations of them (translation is excluded).

 X : x-fold rotation axis

 m : mirror plane

 : inversion centre

 : rotoinversion axis
 X2 : X-fold rotation axis + 2-fold rotation axis (X⊥2)

 Xm(m) : X + m ( X // m )

 2(2) : + 2-fold axis (Xbar⊥2)

 m: + m ( X // m)
 X/mm : X + m1 + m2 ( X ⊥ m1, X // m2 )

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 18

 32 point groups

2
3
3 full symbols
7 (short symbols)
5
7
Total 32
5
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 9 19

Symmetry directions

Xtal systems Symmetry directions

Triclinic a b c a1 ≠ a2 ≠ a3, α ≠ β ≠ γ ≠ 90o

Monoclionic a b c a1 ≠ a2 ≠ a3, α = γ = 90o ≠ β

Orthorhombic a b c a1 ≠ a2 ≠ a3, α = β = γ = 90o

Tetragonal c <a> <110> a1 = a2 ≠ a3, α = β = γ = 90o

Trigonal c <a> - a1 = a2 = a3, α = β = γ < 120o ≠ 90o

Hexagonal c <a> <210> a1 = a2 ≠ a3, α = β = 90o , γ = 120o

Cubic <a> <111> <110> a1 = a2 = a3, α = β = γ = 90o

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 20

7 crystal systems

 Combination of symmetry elements & their orientations w.r.t. one another

defines the crystallographic axes.

 Axes can be chosen arbitrarily, but are usually chosen w.r.t. specific symmetry
elements present in a group.

 // rotation axes or ⊥ m

 All possible 3-D crystallographic point groups can be divided into a total of
7 crystal systems based on the presence of a specific symmetry elements or
specific combination of them present in the point group symmetry.

 (7 crystal systems) X 5 (types of lattices)  14 different types of unit cells are

required to describe all lattices (14 Bravais lattices).

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 21

7 Crystal systems, 6 Crystal family

Trigonal & hexagonal can be described in the same type of the lattice
 six crystal family

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Pecharsky 2 nd ed. page 36 22
 Characteristic symmetry elements of the 7 crystal systems

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott page 145 23

3D Bravais lattices
 The 14 Bravais lattices in 3 dimensions are obtained by coupling one of the
7 lattice systems (or axial systems) with one of lattice centerings. Each Bravais
lattice refers to a distinct lattice type.
A B C
 The lattice centerings are
 Body (I): one additional lattice point at center of the cell.
 Face (F): additional lattice points at centers of all the faces of the cell.
 Base (A, B or C): additional lattice points at centers of each pair of cell faces.

 Not all the combinations of crystal systems and lattice centerings are needed to
describe the possible lattices.
 There are in total 7 × 5 (P, I, F, C, R) = 35 possible combinations, but many of
these are in fact equivalent to each other.
 For example, the tetragonal F lattice can be described by a tetragonal I lattice by
different choice of crystal axes.
 This reduces the number of combinations to 14.  14 Bravais lattices

tetragonal tetragonal
F lattice I lattice

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 24

14 Bravais lattice
 7 crystal systems (6 crystal families) X 5 types of lattices

 only 14 different types of unit cells are required to describe all lattices
using conventional crystallographic symmetry  14 Bravais lattice

rhombohedral
cubic hexagonal tetragonal orthorhombic monoclinic triclinic
(trigonal)

F I
C P
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Pecharsky 2 nd ed. 2.11 See Ott Chap 7 25

Space group
• Unit cell translations
• Centering operations (Lattices) (A, B, C, I, F, R )
• Glide planes (reflection + translation) (a, b, c, n, d)
• Screw axes (rotation + translation) (21, 31, 32)

If translation operations are included with rotation and

inversion  We have 230 three-dim. space groups

Space group - symmetry of crystal lattices and crystal structures

Bravais lattice + point group  230 space groups
+ screw axis
+ glide plane
Hermann-Mauguin symbols (4 positions)

First position is Lattice type (P, A, B, C, I, F or R)

Second, third and fourth positions as with point groups

4 2
(35) P 3 (225) F 43m (No.216)
m m

International Tables for Crystallography, Volume A: Space-group symmetry

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 26

 Crystal symmetry, 14 Bravais lattice
Bravais
Crystal System Lattices
Symmetry Symmetry Axis System

Cubic P, I, F m3m m3m a=b=c, α=β=γ=90

Tetragonal P, I 4/mmm 4/mmm a=b≠c, α=β=γ=90
Orthorhombic P, C, I, F mmm mmm a≠b≠c, α=β=γ=90
Hexagonal P 6/mmm 6/mmm a=b≠c, α=β=90, γ=120
Rhombohedral R 3m 3m a=b=c, α=β=γ≠90
Monoclinic P, C 2/m 2/m a≠b≠c, α=γ=90, β≠90
Triclinic P 1 1 a≠b≠c, α≠β≠γ≠90
Quartz
Crystal System: trigonal P3221
Bravais Lattice: primitive
Space Group: P3221 P 32 2 1
Lattice Parameters: 4.9134 x 4.9134 x 5.4052 A
Atom Positions: x y z 6/mmm
Si 0.47 0 0 0.667
O 0.414 0.268 0.786 6/m m m
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 27

Symmetry directions, Space group

Fmmm
Xtal systems Symmetry directions Face centered lattice
m ⊥ to a axis
Triclinic m ⊥ to b axis
m ⊥ to c axis
Monoclinic b

Orthorhombic a b c
P3221
Primitive lattice
Tetragonal c <a> <110>
32 along the c axis
2 fold rot axis along the a axis
Trigonal c <a>
1 fold rot axis along the <210>
Hexagonal c <a> <210> Fd3m
Face centered lattice
Cubic <a> <111> <110> d ⊥ to a axis
3 fold axis along the <111>
m ⊥ to <110>
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 28
14 Bravais lattice > space group symbols

 The 14 Bravais lattice represent the 14 and only way in which it is possible
to fill space by a 3-D periodic array of points.

 All crystals are built up on one of 14 Bravais lattices.

 Any crystal structure has only one Bravais lattice.

 Number of lattice is fixed at 14.

 Infinite number of arranging atoms in a cell  basis
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 7 29

plane groups vs. space groups

Rotation
Reflection
Inversion Translation

10 plane point groups 5 plane lattices 32 point groups 14 space lattices

Screw (translation + rotation)

Glide (translation + reflection) Glide

17 plane space groups 230 space groups

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Krawitz page 25, page 28 30
International Tables for Crystallography
Short Hermann-Mauguin symbol Schoenflies symbol Point group Crystal system symbol

Space group number

Patterson symmetry
Full Hermann-Mauguin symbol

Projection of
symmetry
elements

Projection of a
general
position

Choice of origin
Asymmetric unit
Symmetry operations

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses International Tables for Crystallography 31

International Tables for Crystallography

General & General position

special
positions Special position

International Tables for Crystallography

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 32
International Tables for Crystallography
 Positions
 Multiplicity (rank); # equivalent points in the unit cell
 Wyckoff letter
 Site symmetry (point symmetry of the position)
 Coordinates of the equivalent positions

a set of equivalent points with

point symmetry (site symmetry) 1
General position

Special position
a set of equivalent points with
point symmetry higher than 1

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses International Tables for Crystallography 33

International Tables for Crystallography

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 34
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses International Tables for Crystallography 35

International Tables for Crystallography

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 36
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses International Tables for Crystallography 37

Symmetry operations, Point groups, Space groups

 Symmetry operations – Translation, Rotation, Reflection, Inversion
 Shape of the unit cell, symmetry within the unit cell, translation of the unit cell 
define a repeating pattern.
 Point groups (32) – set of symmetry operations about a point in space (except for
translation)
 Space groups (230)  (32 point groups + 7 crystal systems)
 Space (plane) lattice; 3 (2)-dimensional arrays of points in space that have a basic
repeating pattern, a unit cell, that can be translated to fill all space

 3-D, 14 possible lattices, 7 different axis systems

 The application and permutation of all symmetry elements to patterns in space give
rise to 230 space groups (instead of 17 plane groups) distributed among 14 space
lattices (instead of 5 plane lattices) and 32 point group symmetries (instead of 10
plane point group symmetries).

 Point group symmetry & space group symmetry has to be distinguished.

 Space group symmetry – the way things are packed together and fill space
 Space group – translational component = point group

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 38

Point group
vs.
Space group

Ott Chap 10

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 39

Laue class, Laue group; 11 point groups with center of symmetry

 Laue class  Pecharsy page 40

 Laue index  Hammond page 138

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Pecharsky Chap 2 40
 Glide planes
& Screw Axis

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 41

Screw axes
(rotation + translation)

r
t
r
s Ott Chap 10

Glide planes
(reflection + translation)

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 42

Glide Plane
i) reflection
ur
ii) translation by the vector g parallel to the plane of reflection
ur
where g is called glide component
ur
g Is one half of a lattice translation
parallel to the glide plane.
ur 1 r
g = t
2

m c
 Glide plane can only occur in an
orientation that is possible for a mirror
plane.
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 10 43

Glide Plane

Orthorhombic
(100), (010), (001) possible
r r r r r r
b+c , b ±c
1 1 1 1
Glide plane // (100) 
glide component 2
b, 2
c, 2 4

b-glide c-glide n-glide d-glide

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 10 44
Glide Plane

Reflection plus ½ cell translation

 a - glide: a/2 translation

 b - glide: b/2 translation

 c - glide: c/2 translation

 n – glide (normal to a): b/2+c/2 translation

 n – glide (normal to b): a/2+c/2 translation

 n – glide (normal to c): a/2+b/2 translation

 d - glide : (a + b)/4, (b + c)/4, (c + a)/4

 g - glide line (two dimensions)

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 45

Screw Axis
2π
i) rotation φ = (X =1,2,3,4,6)
r
X
ii) translation
r by a vector s parallel to the axis
where s is called the screw component

r
s
r
φ t
r p r
s= t p=0,1,2...,X-1 r
X s
X p = X 0 , X1 ,.....X X −1
Ott Chap 10
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 46
Screw Axis

21 is a 180º rotation 32 is a 120º rotation plus

plus ½ cell translation (2/3) cell translation

31 is a 120º rotation plus

(1/3) cell translation
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 47
Ott Chap 10

Screw tetrads

40 is 4-fold rotation axis.

41 is a 90º rotation plus ¼ cell

translation (right-handed).

42 is a 90º rotation plus ½ cell

translation (no handedness).

43 is a 90º rotation plus ¾ cell

translation (right-handed) = a
90º rotation plus ¼ cell
translation (left-handed).

Sets of points generated by 41 and

43 are a pair of enantiomorphs
(mirror images of one another).
40 41 42 43
CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 10 48
Screw hexads

6 63 61 65 62 64
 61 60º rotation + 1/6 cell translation (right-handed)

 62 60º rotation + 1/3 cell translation (right-handed)

 63 60º rotation + ½ cell translation (no handedness)

 64 60º rotation + 2/3 cell translation (right-handed ) = (1/3 left-handed)

 65 60º rotation + 5/6 cell translation (right-handed ) = (1/6 left-handed)

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses Ott Chap 10 49

International Tables for

Crystallography

International Tables for Crystallography Volume A: Space-group symmetry

Edited by Theo Hahn

International Tables for Crystallography Brief teaching edition of Volume A:

Space-group symmetry
Edited by Theo Hahn

International Tables for Crystallography Volume H: Powder Diffraction

Edited by C.J. Gilmore, J.A. Kaduk and H. Schenk

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 50

 2019

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 51

CHAN PARK, MSE, SNU Spring-2022 Crystal Structure Analyses 52