MatSci 193/203:

Atomic Arrangements in Solids

3D Lattices, 3D Space Groups, and 3D Point

Groups

Evan Reed
November 11, 2016

MatSci 193/203: Atomic Arrangements in Solids

Evan Reed 1
Stanford University
 For additional reference
• Hammond chapter 3 and 4 (electronically
available through SU library)

• Chapter 1, 2 of Kelly (electronically available

through SU library)

• De Graef ch 8-9

MatSci 193/203: Atomic Arrangements in Solids

Evan Reed 2
Stanford University
 Additional space group operations in 3D
1. Inversion through a point, e.g. for inversion through the origin
(x,y,z) -> (-x,-y,-z)
2. Screw axes: Rotation and partial lattice vector translation along
axis of rotation. Nominally defined as right handed.
• Example: 63 on the C cite in AB hcp (P63/mmc): 6-fold rotation
followed by c/2 translation along axis
• Example: 63 in Wurtzite (P63mc)
3. Glide planes
Example: Wurtzite c-type on ( 220)
4. 2-, 3-, 4- and 6-fold rotoinversion: Rotation followed by
inversion through a point along the rotation axis.
• Note that the rotation and inversion parts are a single
operation that cannot be separated into two.
• Existence of rotoinversion does not imply existence of the
inversion operation.
3
• Example: 4 Sphalerite [100] direction through cube face atom
3D space
group
rotations

Ionic.

4
3D space group reflections

Glide in
direction
parallel to
plane.

Ionic.
Relevant for
A, B, C, and I
space groups

5
 2D versus 3D

2D 3D
Lattices 5 14
distinguished
by symmetry
Space 17 Ionic. 230
groups
Point groups 10 32

>60% of organic and inorganic materials

belong to only 6 space groups
(orthorhombic and triclinic) 6
14 3D (Bravais)
lattices
• Motivation: Parse all
possible 3D lattices into
categories distinguished by
minimum symmetries

• 15 proposed in 1835 by
Frankenheim
Ionic.

• Bravais showed 2 identical

in 1848

• Must be a lattice, must be

unique (not identical to
another type), and must
have distinguishing 7
symmetry
Rhombohedral (R) primitive and “conventional”
cells

Ionic.

Recall our representation of FCC in a hexagonal cell (ABC). In the

rhombohedral case there is no special relationship between c and a,
while there is a specific c/a ratio for FCC.
8
“Conventional” cell contains three lattice points.
 14 3D (Bravais) lattices

or 60 or 109
Ionic.

(2nd setting) (2nd setting: diad along b axis)

9
 Useful resources

3D space group info (and a legend for the symbols!) can be

found in International Tables of Crystallography, e.g.:

http://img.chem.ucl.ac.uk/sgp/LARGE/SGP.HTM

Inorganic Crystal Structure Database contains over 100,000

compounds and their crystal structures with some
visualization, space group, literature references, and other
data:

https://icsd.fiz-karlsruhe.de/search/basic.xhtml
10
 Screw axes
• Circles show the effect of
the screw on a “unit of
pattern” (think of them like
a letter “R”.
• +, ¼+, etc. adjacent to
circle indicates height
above the plane of the
paper in units of the c
lattice vector length
• + indicates some
small displacement
above the paper

11
 Glide planes

• Circles with commas are mirror images of circles without

commas (think the letter “R” and the mirror image of R as
used in the 2D space group diagrams) 12
α-Quartz is chiral. Enantiomorphs: left (P3121) and right (P3221) handed

13
 α-Quartz is chiral, i.e. left (P3121) or right (P3221) handed

left

right

14
 Chiral crystals

• A crystal is chiral or enantiomorphous if it has

a left or right handed nature
• Note that the screw operations in P3121 and
P3221 are not equivalent
• Operations that preclude chiral properties are
inversion, mirrors, and glides
• This can be seen with your hands!
Convince yourself that these operations
transform your left hand into your right
hand.
• Enantiomorphous space and point groups
do not contain inversion, mirrors, or glides

15
Chiral materials exhibit optical activity
• A rotation in polarization occurs when light
propagates through chiral materials and
molecules
• The sign of magnetic response of material
depends on chirality

16
 Wurtzite
space group name point group name

17
Wurtzite

18
 symmetry equivalent atomic
positions referenced to
Sphalerite origin in corner

19
Sphalerite

20
 48 symmetry operations is
FCC the maximum in 3D

21
3D space and point groups and naming
conventions

22
Which of these are space groups and to
which crystal system (symmetry) do they
belong?
P63/mmc
C2/c
I222
R2d2
I41/acd
R3c
P6422
F23
C3po

23
 3D point group symmetry elements

Presence of a rotoinversion operator does not imply presence of

24
inversion operator
Sterographic projection for cubic symmetry

25
Stereograms depicting point group operations

lower hemisphere

upper hemisphere

26
Stereograms depicting point group operations

27
 3D point group symmetry elements

(thick lines are mirror planes) 28

 3D point group symmetry elements
(thick lines are mirror planes)

29
 3D point group symmetry elements

(thick lines are mirror planes) 30