Crystallographic Symmetry

Operations.
Matrix Representations
Mois I. Aroyo
Universidad del Pais Vasco, Bilbao, Spain
 Crystallographic Symmetry
Operations.
Matrix Representations

I. Symmetry operations
1.1 Matrix formalism
1.2 Geometric interpretation
Exercises

II. Coordinate transformations

Exercises
 Mappings and symmetry operations

Definition: A mapping of a set A into a set B is a relation such that for each element a A there is
a unique element b B which is assigned to a. The element b is called the image of a.

The relation of the point X to the pointsX

!1 and X
!2
is not a mapping because the image point is
not uniquely defined (there are two image
points).

The five regions of the set A (the triangle) are mapped

onto the five separated regions of the set B. No point of
A is mapped onto more than one image point. Region 2
is mapped on a line, the points of the line are the
images of more than one point of A. Such a mapping is
called a projection.
 In an affine mapping parallel lines of the
original figure (the rectangular triangle) are
mapped onto parallel lines of the image (the
nearly isoscale triangle). Lengths and angles
may be distorted but relations of lengths on the
same line are preserved.

An isometry leaves all distances and angles

invariant. An isometry of the first kind,
preserving the counterclockwise sequence of
the edges shortmiddlelong of the triangle is
displayed in the upper mapping. An isometry of
the second kind, changing the counter
clockwise sequence of the edges of the triangle
to a clockwise one is seen in the lower mapping.

A parallel shift of the triangle is called a

translation. Translations are special
isometries. They play a distinguished role in
crystallography.
 Crystallographic symmetry operations

Symmetry operations of an object

The isometries which map the object onto itself are called symmetry operations of
this object. The symmetry of the object is the set of all its symmetry operations.

Crystallographic symmetry operations

If the object is a crystal pattern, representing a real crystal, its symmetry operations
are called crystallographic symmetry operations.

The equilateral triangle allows six symmetry

operations: rotations by 120 and 240 around its
centre, reflections through the three thick lines
intersecting the centre, and the identity
operation.
 Crystallographic symmetry operations

characteristics: fixed point P = P

of isometries
Types of isometries preserve handedness

identity: the whole space fixed

translation t: no fixed point x = x + t

rotation: one line fixed = k 360 /N

rotation axis

screw rotation: no fixed point

screw axis screw vector
 do not
Types of isometries
preserve handedness

centre of roto-inversion fixed

roto-inversion: roto-inversion axis

inversion: centre of inversion fixed

reflection: plane fixed

reflection/mirror plane

glide reflection: no fixed point

glide plane glide vector
 Description of isometries

coordinate system: {O, a, b, c}

isometry: point X point X

 Matrix formalism

linear/matrix translation
part column part

matrix-column Seitz symbol

pair
 Matrix formalism

combination of isometries:

inverse isometries:
 Matrix formalism: 4x4 matrices

augmented
matrices:

point X point X :
 4x4 matrices: general formulae

point X point X :

combination and inverse of isometries:

 4x4 matrices: vector coefficients

distance vector = XY

isometry transformation

point space vector space

 Geometric meaning of (W , w )
W information

(a) type of isometry

rotation angle
 Geometric meaning of (W , w )
W information

Texto
(b) axis or normal direction :

(b1) rotations:

=
(b2) roto-inversions:

reflections:
 Geometric meaning of (W , w )
W information

(c) sense of rotation:

for rotations or
rotoinversions with k>2

det(Z):

x non-parallel to
 Geometric meaning of (W , w )
w -information

(A) intrinsic translation part : glide or screw

component t/k

(A1) screw rotations:

(A2) glide reflections:

 Geometric meaning of (W , w )
w -information

(B) location (fixed points xF ):

(B1) t/k = 0:

(B2) t/k 0:
 EXERCISES

Problem 1.4.1, p.10

Consider the matrices

(iv) The geometrical meaning of (A, a), (B, b), (C, c) and (D, d)
Problem 1.4.1, p.10

SOLUTION
Problem 1.4.1, p.10

SOLUTION
Problem 1.4.1, p.10

SOLUTION
 Problem 1.4.1, p.10

SOLUTION

The matrix-column pair (A, a): translation part

ITA description:
(A, a): screw rotation 21
screw rotation axis x,x,1/4 2(1/2,1/2,0) x,x,1/4
(B, b): rotation 3
rotation axis x,x,x 3- x,x,x
 Problem 1.4.1, p.10

SOLUTION

The matrix-column pair (C, c): translation part

ITA description:
(C, c): screw rotation 42
screw rotation axis x,0,1/2 4+(1/2,0,0) x,0,1/2
Problem 1.4.2, p.11
Consider the General position triplets

(i) Write down the corresponding 4x4 matrices;

(ii) Determine the geometric meaning of (W,w)

 Problem 1.4.2, p.11 SOLUTION

(i)

(ii) ITA description: under Symmetry operations

 General affine transformation
5.1. TRANSFORMATIONS OF THE COORDINATE SYSTEM
P ! Q"1 :
a change of basis from (a, b)! to$(a ,!b) $
a' a'#
# b' & ! P # b'# &!
c' c'#
a shift of origin from O to O by a shift
vector p with components
These transformation prules
1 and p2 also to the
apply
with respect to the basis vectors a' , b' , c' an
respect to a, b, c, which are written as column m
indices of a direction in direct space, [uvw], w
eneral affine transformation, consisting of a shift of origin by
by a shift vector p with components p1 and p2 and a change
m a, b to a# , b# . This implies a change in the coordinates of ! #$ ! $
from x, y to x# , y# . Change in the coordinates of the
u u
# v# & ! Q# v &!
point X from (x, y) to (x,y) w# w
nverse matrices of P and p are needed. They are
In contrast to all quantities mentioned above,
Q ! P"1
 X

p
 r "xa (yb (zc"
e written in the following coordinate system consists of two parts, a linear part and a shift
his section, the 3-dimensional
relations between thespace
of origin. primed
The #3 ! and unprimed
3$ matrix P of the linear part and the #3 ! 1$
ntities are treated. column matrix p, containing the components of the shift vector p,
he general (a, b, transformation
c), origin O: define
(affinethetransformation)
point transformation
X(x, y, z) uniquely. of the It is represented by the symbol
dinate system consists of two(P,parts, p). a linear part and a shift
srigin. The #3
of direct ! 3$ matrix
space
p, (or
( P, pP)of the linear
(i) The partpart
linear and implies
the #3 ! 1$
a change of orientation or length or
mnofmatrix
es a plane containing
a set ofthe components
both of the basisof the shift a,
vectors b, c, p,
vector i.e.
ne the transformation
t space or(athe b ! ! uniquely. It is represented
! coordinates
c ), origin O: point & &X(x
by&
the
! symbol
! !
)
p).
ciprocal space
, , #a , b , c $ " , y
#a, b,
, zc$P
# &
)es:The linear part implies a change of orientation or length or P11 P12 P13
of the basis(i) vectors
linear part: change
a, b, c, i.e. of orientation " or#a,length $ '
b, c$% P21 P22 P23 (
of a point in direct space
#a
s of reciprocal
& & &
, b , space
c $ " #a, b, c$P P31 P32 P33
# &
direction in direct space P11 P12 P13 " #P11 a ( P21 b ( P31 c,
of a shift vector from $ ' P12 a ( P22 b ( P32 c,
& " #a, b, c$ % P 21 P 22 P 23 (
new origin O
P31 P32 P33 P13 a ( P23 b ( P33 c$"
of an inverse origin
n O & to origin O, with " #P11 a (For P21ab pure c, transformation, the shift vector p is zero and the
( P31linear
(ii) origin shift bysymbol (P, o). p(p1,p2,p3):
a shift isvector
part of a symmetry P 12 a ( P b ( P32 c,
22 determinant
The of P, det#P$, should be positive. If det#P$ is
direct space P13 a ( negative,
P23 b (aPright-handed
c$" origin O
33the coordinate
has system is transformed into a
#4 ! 1$ column O =O
matrix of +left-handed
p one (or vice versa).
coordinates (p1If,pdet#P$ " 0, the new basis vectors
2,p3) in
aofpure linear
a point in transformation,
direct space are the shift vector
linearly p is zero
dependent andand dothenot form a complete coordinate
bol is (P, o). system. the old coordinate system
 of basis from a, b to a , b . This implies a change in the coordinate
Fig. 5.1.3.1. General affine transformation,
# # consisting of a shift of origin
ontrast to all quantities mentioned above,the point
fromthe X# from x, y to x , y .
O tocomponents of a p with components p1 and p2 and a change
O by a shift vector
tion vector r or the coordinates of a ofpoint
basisXfrom
in direct a , b# . This implies a change in the coordinates o
a, b to space
#

Transformation
, z depend also on the shiftof
of the coordinates
the point
the origin X from
in direct x,of
space. aThe
y to xpoint
# #
,y. X(x,y,z):
eral (affine) transformation is given byAlso, the inverse matrices of P and p are needed. They are
"1
! #$ ! $ Q ! P
Also, the inverse matrices of P and p are needed. They are
x x
" #% " %
# y & ! Q# y & $ q and with Q ! P"1
z# z and q ! "P "1 p!
! $
Q11 x $ Q12 y $ Q13 z $ q1
" The matrix q
% consists of the
q components
! "P "1
p! of the negative shift ve
! # Q21 x $ Q22 y $qQwhich
23 z $ qrefer
2 &! to the coordinate system a , b , c , i.e.
# # #
The matrix q consists of the components of the negative shift vector
Q31 x $ Q32 y $q Qwhich
33 z $ refer
q3 to the coordinate
q ! q a#system
$ q b#a$# q# c# !#
, b , c , i.e.
1 2 3

mple Thus, the transformation q ! q1(Q,a# $q)q2 bis# $the #

q3 cinverse
! transformation
(P,
f no shift of origin is applied, i.e. p !Thus,
p).
q# ! o,
Applying (Q,
thethetransformation q) to the basis vectors a #
,
position vector(Q, q) is the inverse transformation of
b , c and the or
# #

of pointspecial cases by
X is transformed O , p).
(P, theApplying
old basis(Q, q) to a,
vectors theb,basis
c with origin
vectors a# , Ob# ,are obtained.
c# #and the origin
O #
, For
the a
old two-dimensional
basis vectors a, b, transformation
c with origin O of
are a and
obtained. b #
, s
! $ elements ! # of $ Q are set as follows: 1
x For a two-dimensional
x transformation of a# andQ33b# ! , some
-origin
r# ! %a,shift:
b, c&PQ# y & ! %a Q#13, b#!
elements , c#Q
&#23 y!# &Q31
of ! Q! Q 32 ! set
are 0. as follows: Q33 ! 1 and
z Q13The ! Qquantities
23 !
which transform in the same way as the b
z# Q31 ! Q32 ! 0.
vectors a, b, c arewhich
The quantities calledtransform
covariantinquantities
the sameand wayareaswritten as
the basis
-change of basis : matrices.
vectors They
a, b, c areare:
called covariant quantities and are written as row
n this case, r ! r , i.e. the position vector is invariant, although
#
matrices.
he basis vectors and the components arethe
Theyindices
Miller
transformed.
are:
For a of a plane (or a set of planes), (hkl), in di
pure
hift of origin, i.e. P ! Q ! I, the transformed
space
the position
and
Miller indices of a rplane
vector #
(or a set of planes), (hkl), in direc
 ! 1
= . (5.3.13)
Transformation
This shape of equation of symmetry
(5.3.10 ) facilitatesoperations
the formulation(W,w):
but not the actual
calculation. For the latter, the forms 5.3.11 or 5.3.12 are more appropriate.
point
point
image point
image point
X X !
(W,w )
old coordinates
!!! ! !! !! !!!!!!!!!!!!! !!! !!!!!!!!! x
x !! !! ! !! ! !
!!
!! ! !! ! !! ! old coordinates
! !
!!! !!!! !!! !!!!

(P,p) (P,p)

(W ! , w ! ) ...........
new coordinates
!!
! !! !! !!!!!
!!
x ! ! ! ! !! ! !!!!!!!!!!!!!!
!! !!! !!!!!!!!!!!!! x !
..... ....
............ new coordinates
Fig. 5.3.3 Diagram of mapping of mappings.
Mapping of mappings

(W,w)=(P,p)-1(W,w)(P,p)
 Matrix formalism: 4x4 matrices

augmented matrices:
 EXERCISES

Problem 2.2.1, p.15

Structure 1: Space group I41/amd, No. 141

origin choice 1 at 4m2
a=6.60 A c=5.88 A

u=0.20; v=0.34
 Problem 2.2.1, p.15
Structure 2: Space group I41/amd, No. 141
origin choice 2
at 2/m at 0,-1/4,1/8 from 4m2
a=6.6164 A c=6.015 A

Coordinate Origin choice 1 Origin choice 2

transformation
p=0,-1/4,1/8
 Problem 2.2.1, p.15

Coordinate primitive basis description

transformation
 Problem 2.2.1 p.15 SOLUTION

Origin 2 description x = x - p

the rest of oxygen atoms

0, 0.0167, 0.198
 Problem 2.2.1 p.15 SOLUTION

primitive basis
description

x = P-1x
 Problem 2.2.2, p.15

CaF2 - structure data

(fcc, a=b=c, ==)

Coordinate transformation
 Problem 2.2.2, p.16

Questions:
(i) Display the relation between the new and the old
basis.
(ii) Which is the crystal system of the new unit cell?
(iii) Construct the transformation matrix P and the
corresponding 4x4 augmented matrix.
(iv) Determine the ratio of the new and old unit cell
volumes.
(v) New coordinate-system description of the structure.
 Problem 2.2.2 p.16 SOLUTION

(i) Relations between

the old (a,b,c) and
the new basis
(a,b,c)

(ii) The new unit cell is tetragonal I

(iv) Volume new cell to Volume old cell:

Vnew/Vold = 1/2
 Problem 2.2.2 p.16 SOLUTION

(iii) Transformation matrix and the corresponding

augmented one

(iv) New description

 Problem 2.2.2 p.16 SOLUTION

CaF2
Comparison: structure -XOF
structures

lattice
c/a=1.414
parameters

atomic coordinates

CaF2

-XOF