Prof.

devender singh
GEOMETRY OF CRYSTALS
Vidyanchal academy Roorkee
 Space Lattices
 Crystal Structures
 Symmetry, Point Groups and Space Groups
 The language of crystallography is one succinctness

Crystal = Lattice + Motif

Motif or basis:
an atom or a group of atoms associated with each lattice point
 Space Lattice

An array of points such that every point has identical

surroundings

 In Euclidean space ⇒ infinite array

 We can have 1D, 2D or 3D arrays (lattices)

or

Translationally periodic arrangement of points in space is called a lattice

 A 2D lattice

• • •


• • •
b

a
 Lattice Crystal

Translationally periodic Translationally periodic

arrangement of points arrangement of motifs

Crystal = Lattice + Motif

Lattice  the underlying periodicity of the crystal
Basis  atom or group of atoms associated with each lattice points

Lattice  how to repeat

Motif  what to repeat
Lattice

Motif
+ 
 Crystal

      
      
      
=       
      
      
      
      

Courtesy Dr. Rajesh Prasad

 Cells

Instead of drawing the whole structure I can draw a representative part

and specify the repetition pattern

 A cell is a finite representation of the infinite lattice

 A cell is a parallelogram (2D) or a parallelopiped (3D) with lattice
points at their corners.
 If the lattice points are only at the corners, the cell is primitive.
 If there are lattice points in the cell other than the corners, the cell
is nonprimitive.
 Nonprimitive
cell

Primitive
cell

Primitive
cell

Courtesy Dr. Rajesh Prasad

 Nonprimitive
cell

Primitive
cell

Primitive
Double cell

Triple
 Centred square lattice = Simple/primitive square lattice

Nonprimitive cell

Primitive
cell

b
a

4- fold axes

Shortest lattice translation vector  ½ [11]

 Centred rectangular lattice
Maintains the symmetry of the lattice
Nonprimitive cell
 the usual choice

Primitive
cell

Lower symmetry than the lattice 2- fold axes

 usually not chosen
 Centred rectangular lattice Simple rectangular Crystal

Primitive
cell

Not a cell MOTIF

Shortest lattice translation vector  [10]

Courtesy Dr. Rajesh Prasad
Cells- 3D

 In order to define translations in 3-d space, we need 3 non-coplanar

vectors
 Conventionally, the fundamental translation vector is taken from one
lattice point to the next in the chosen direction
 With the help of these three vectors, it is possible to construct a
parallelopiped called a CELL
Different kinds of CELLS

Unit cell
A unit cell is a spatial arrangement of atoms which is tiled in three-dimensional
space to describe the crystal.
Primitive unit cell
For each crystal structure there is a conventional unit cell, usually chosen to make
the resulting lattice as symmetric as possible. However, the conventional unit cell is
not always the smallest possible choice. A primitive unit cell of a particular crystal
structure is the smallest possible unit cell one can construct such that, when tiled, it
completely fills space.
Wigner-Seitz cell
A Wigner-Seitz cell is a particular kind of primitive cell
which has the same symmetry as the lattice.
 SYMMETRY

 If an object is brought into self-coincidence after some operation

it said to possess symmetry with respect to that operation.

SYMMETRY OPERATOR
 Given a general point a symmetry operator leaves a finite set of
points in space
 A symmetry operator closes space onto itself
 Symmetry operators

Takes object to same form → Proper Translation

Type I
Rotation
Symmetries
Mirror Roto-
Type II reflection
Takes object to enantiomorphic form → improper Inversion Roto-
inversion

Classification based on the dimension invariant entity of the symmetry operator

Operator Dimension
Inversion 0D
Rotation 1D
Mirror 2D
 Minimum set of symmetry operators required

R  G  Glide reflection
Rotation
R  Roto-inversion S  Screw axis

Ones acting at a point Ones with built in translation

 Rotation Axis

If an object come into self-coincidence through smallest non-zero rotation

angle of θ then it is said to have an n-fold rotation axis where

360 0
n=
θ

θ =180° n=2 2-fold rotation axis

θ =120° n=3 3-fold rotation axis

 θ =90° n=4 4-fold rotation axis

θ =60° n=6 6-fold rotation axis

The rotations compatible with translational symmetry are  (1, 2, 3, 4, 6)

 Point group
symmetry of
Lattices →
Symmetries acting 7 crystal systems
R ⊕ R 32 point groups
at a point
Along with symmetries
having a translation
G + S

230 space groups Space group

symmetry of
Lattices →
14 Bravais lattices

R + R → rotations compatible with translational symmetry (1, 2, 3, 4, 6)

Previously
Crystal =
Lattice (Where to repeat)
+
Motif (What to repeat)

a
=

a
+

a
2
 Now Crystal =
Space group (how to repeat)
+
Asymmetric unit (Motif’: what to repeat)

a
=
Glide reflection
a operator

Usually asymmetric units are regions of space within the unit cell- which contain atoms
 Progressive lowering of symmetry in an 1D lattice
→ illustration using the frieze groups

Consider a 1D lattice with lattice parameter ‘a’

Asymmetric
Unit cell Unit

mmm

Three mirror planes The intersection points of the mirror planes

give rise to redundant inversion centres
Decoration of the lattice with a motif → may reduce the symmetry of the crystal

1 mmm

Decoration with a “sufficiently” symmetric motif does not reduce the symmetry
of the lattice

2 mm

Loss of 1 mirror plane

 Lattice points
3
g
mg

Not a lattice point

Presence of 1 mirror plane and 1 glide reflection plane, with a redundant inversion centre
the translational symmetry has been reduced to ‘2a’

4 ii

2 inversion centres
5 m

1 mirror plane

6 gg

1 glide reflection translational symmetry of ‘2a’

No symmetry except translation

 Effect of the decoration → a 2D example

Two kinds of decoration are shown →

(i) for an isolated object, (ii) an object which can be an unit cell.

4mm
Redundant inversion centre

Can be a unit cell for a 2D crystal

4mm
Decoration retaining the symmetry
mm m m
 4

No symmetry
Lattices have the highest symmetry
 Crystals based on the lattice
can have lower symmetry
 Positioning a object with respect to the symmetry elements

mmm

Three mirror planes The intersection points of the mirror planes

give rise to redundant inversion centres

Left handed object

Right handed object

Object with bilateral symmetry
 Positioning a object with respect to the symmetry elements

General site On mirror plane (m) On mirror plane (m)

→ 8 identiti-points → 4 identiti-points → 4 identiti-points

Site symmetry 4mm

→ 1 identiti-point

Note: this is for a point group and not for a lattice → the black lines are not unit cells
Positioning of a motif w.r.t to the symmetry elements of a lattice → Wyckoff positions

A 2D lattice with symmetry elements

 Multi- Wyckoff Site Coordinates
f plicity letter symmetry
g e

Area
b 8 g 1 (x,y) (-x,-y) (-y,x) (y,-x)
(-x,y) (x,-y) (y,x) ((-y,-x)
d

Lines
4 f ..m (x,x) (-x,-x) (x,-x) (-x,x)

a c 4 e .m. (x,½) (-x, ½) (½,x) (½,-x)

4 d .m. (x,0) (-x,0) (0,x) (0,-x)

Points
2 c 2mm. (½,0) (0,½)

1 b 4mm (½,½)

1 a 4mm (0,0)

Number of Any site of lower symmetry should exclude site(s) of

Identi-points higher symmetry [e.g. (x,x) in site f cannot take values
(0,0) or (½, ½)]
 f
g e
b

a c

f
Exclude these Exclude these
points points
d

e Exclude these
points
 Bravais Space Lattices → some other view points
Conventionally, the finite representation of space lattices is done
using unit cells which show maximum possible symmetries
with the smallest size.

Considering
1. Maximum Symmetry, and
2. Minimum Size

Bravais concluded that there are only 14 possible Space Lattices (or
Unit Cells to represent them).
These belong to 7 Crystal systems

Or → the technical definition →

There are 14 Bravais Lattices which are the space group symmetries of lattices
Bravais Lattice
A lattice is a set of points constructed by translating a single
point in discrete steps by a set of basis vectors. In three
dimensions, there are 14 unique Bravais lattices (distinct from
one another in that they have different space groups) in three
dimensions. All crystalline materials recognized till now fit in
one of these arrangements.
or
In geometry and crystallography, a Bravais lattice is an
infinite set of points generated by a set of discrete translation
operations. A Bravais lattice looks exactly the same no matter
from which point one views it.
Arrangement of lattice points in the unit cell
& No. of Lattice points / cell

Position of lattice points Effective number of Lattice

points / cell
1 P 8 Corners = 8 x (1/8) = 1

2 I 8 Corners = 1 (for corners) + 1 (BC)

+
1 body centre
3 F 8 Corners = 1 (for corners) + 6 x (1/2) =
+ 4
6 face centres
4 A/ 8 corners = 1 (for corners) + 2x(1/2)
B/ + =2
C 2 centres of opposite faces
14 Bravais lattices divided into seven crystal
systems

Crystal system Bravais lattices

1. Cubic P I F
2. Tetragonal P I
3. Orthorhombic P I F C
4. Hexagonal P
5. Trigonal P
6. Monoclinic P C
7. Triclinic P

Courtesy Dr. Rajesh Prasad

14 Bravais lattices divided into seven crystal
systems

Crystal system Bravais lattices

1. Cubic P I F C
2. Tetragonal P I
3. Orthorhombic P I F C
4. Hexagonal P
5. Trigonal P
6. Monoclinic P C
7. Triclinic P

Courtesy Dr. Rajesh Prasad

 Cubic F ≠ Tetragonal I
The symmetry of the unit cell is lower than that of the crystal
14 Bravais lattices divided into seven crystal
systems

Crystal system Bravais lattices

1. Cubic P I F C
x
2. Tetragonal P I F
3. Orthorhombic P I F C
4. Hexagonal P
5. Trigonal P
6. Monoclinic P C
7. Triclinic P

Courtesy Dr. Rajesh Prasad

FCT = BCT
Crystal system
The crystal system is the point group of the lattice (the set of rotation
and reflection symmetries which leave a lattice point fixed), not
including the positions of the atoms in the unit cell.

There are seven unique crystal systems.

 Concept of symmetry and choice of axes

( x − a ) 2 + ( y − b) 2 = r 2
(a,b)
The centre of symmetry
of the object does not Polar coordinates (ρ , θ )
coincide with the origin

ρ =r
( x) + ( y ) = r
2 2 2

The type of coordinate

Mirror
system chosen is not
according to the symmetry
of the object
Our choice of coordinate axis does not alter
Centre of Inversion
the symmetry of the object (or the lattice)
THE 7 CRYSTAL SYSTEMS
 X

X +1
1 2=m

2
TRICLIN
3

3
4

4
6

6
3
 
m

m m m
X 2(2)

Xm(m)

Xm

X2+1
N 2 2 2
m m m
3
2
m

3
2
m
3m 4 2m

4 2 2
m m m
2
6m2

6 2 2
m m m

X3

X 3 ≡ ( X 3 + 1)
2
m
3 3
43m
4 2
3
m m
4

4 2
3
m m
1
N is the number of point groups for a crystal system
 1. Cubic Crystals
a = b= c
α = β = γ = 90º

• Simple Cubic (P)

• Body Centred Cubic (I) – BCC
• Face Centred Cubic (F) - FCC
4 2
Point groups ⇒ 23, 4 3m, m 3 , 432, 3
m m

Pyrite
Cube

[1]
[1] Garnet [1]
Fluorite
Dodecahedron
Octahedron [1] http://www.yourgemologist.com/crystalsystems.html
2. Tetragonal Crystals
a=b≠ c
α = β = γ = 90º

• Simple Tetragonal
• Body Centred Tetragonal

4 4 2 2
Point groups ⇒ 4, 4 , , 422, 4mm, 42m,
m mmm

Zircon

[1] [1] [1]

[1] http://www.yourgemologist.com/crystalsystems.html
3. Orthorhombic Crystals
a≠ b≠ c
α = β = γ = 90º

• Simple Orthorhombic
• Body Centred Orthorhombic
• Face Centred Orthorhombic
• End Centred Orthorhombic
2 2 2
Point groups ⇒ 222, 2mm, [1]
mmm
Topaz

[1]

[1] http://www.yourgemologist.com/crystalsystems.html
4. Hexagonal Crystals
a=b≠ c
α = β = 90º γ = 120º

• Simple Hexagonal

6 6 2 2
Point groups ⇒ 6, 6 , , 622, 6mm, 6 m2,
m mmm

[1] Corundum
[1] http://www.yourgemologist.com/crystalsystems.html
5. Rhombohedral Crystals
a=b=c
α =β =γ ≠ 90º

• Rhombohedral (simple)

2
Point groups ⇒ 3, 3 , 32, 3m, 3
m

[1] [1]
Tourmaline
[1] http://www.yourgemologist.com/crystalsystems.html
6. Monoclinic Crystals
a≠ b≠ c
α = γ = 90º ≠ β

• Simple Monoclinic
• End Centred (base centered) Monoclinic (A/C)

2
Point groups ⇒ 2, 2 ,
m

[1]

Kunzite
[1] http://www.yourgemologist.com/crystalsystems.html
7. Triclinic Crystals
a≠ b≠ c
α ≠ γ ≠ β

• Simple Triclinic

Point groups ⇒ 1, 1

[1]
Amazonite
[1] http://www.yourgemologist.com/crystalsystems.html
 Concept of symmetry and choice of axes

( x − a ) 2 + ( y − b) 2 = r 2
(a,b)
The centre of symmetry
of the object does not Polar coordinates (ρ , θ )
coincide with the origin

ρ =r
( x) + ( y ) = r
2 2 2

The type of coordinate

Mirror
system chosen is not
according to the symmetry
of the object
Our choice of coordinate axis does not alter
Centre of Inversion
the symmetry of the object (or the lattice)
 Alternate choice of unit cells for Orthorhombic lattices

2 2 2
mmm

Alternate choice of unit cell for “C”(C-centred orthorhombic) case.

 The new (orange) unit cell is a rhombic prism with
(a = b ≠ c, α = β = 90o, γ ≠ 90o, γ ≠ 120o)
 Both the cells have the same symmetry  (2/m 2/m 2/m)
 In some sense this is the true Ortho-”rhombic” cell
 z=0& Conventional Alternate
z=1 choice
(“ortho-
rhombic”)
P C
2ce the size
1/2
I F
2ce the size
F I
z=½ 1/2 the size
1/2
C P
1/2 the size

Note: All spheres represent lattice points. They are coloured differently but are the same

⇒ A consistent alternate set of axis can be chosen for Orthorhombic lattices

 Intuitively one might feel that the orthogonal cell has a higher symmetry
 is there some reason for this?

2d produces this additional point

not part of the original lattice

2x

2d
2y

(not the operations

Artificially of the lattice)
introduced 2-folds
 The 2x and 2y axes move lattice points out the plane of the sheet in a semi-circle to other
points of the lattice (without introducing any new points)
 The 2d axis introduces new points which are not lattice points of the original lattice
 The motion of the lattice points under the effect of the artificially introduced 2-folds is
shown as dashed lines (---)
 Progressive lowering of symmetry amongst the 7 crystal systems

Cubic48
Hexagonal24
Tetragonal16
Trigonal12
Orthorhombic8

Monoclinic4
rt e mmys gni s aer c nI

Triclinic2

Arrow marks lead from supergroups to subgroups

Superscript to the crystal system is the order of the lattice point group
Progressive relaxation of the constraints on the lattice parameters amongst the 7 crystal systems

Cubic (p = 2, c = 1, t = 1)
a=b=c
α = β = γ = 90º

Tetragonal (p = 3, c = 1 , t = 2) Hexagonal (p = 4, c = 2 , t = 2) Trigonal (p = 2, c = 0 , t = 2)

a=b≠ c a=b≠ c a=b=c
α = β = γ = 90º α = β = 90º, γ = 120º α = β = γ ≠ 90º
t

Orthorhombic1 (p = 4, c = 1 , t = 3) Orthorhombic2 (p = 4, c = 1 , t = 3)
a≠ b≠ c a=b≠ c
α = β = γ = 90º α = β = 90º, γ ≠ 90º

Monoclinic (p = 5, c = 1 , t = 4) • p = number of independent parameters

a≠ b≠ c • c = number of constraints (positive ⇒ “=“)
r e b mun gni s aer c nI

α = γ = 90º, β ≠ 90º • t = terseness = (p −c)

(is a measure of the ‘expenditure’ on the parameters

Triclinic (p = 6, c = 0 , t = 6)
a≠ b≠ c Orthorhombic1 and Orthorhombic2 refer to the two types of cells
α ≠ γ ≠ β ≠ 90º
 Minimum symmetry requirement for the 7 crystal systems

Crystal Ch
4 2
23, 43m, m 3 , 432, 3
m m

6 6 2 2
6, 6 , , 622, 6mm, 6 m2,
m mmm

system
4 4 2 2
4, 4 , , 422, 4mm, 4 2m,
m mmm

2
3, 3 , 32, 3m, 3
m

2 2 2
222, 2mm,

Cubic Fou
mmm

2
2, 2,
m

1, 1
 REGULAR SOLIDS IN VARIOUS
DIMENSIONS
nD No. SYMBOL

0 1
POINT
1 1/∞ LINE SEGMENT
2 ∞ {p} TRIANGLE {3} SQUARE {4} PENTAGON {5} HEXAGON {6}
3 5 {p, q} TETRAHEDRON OCTAHEDRON DODECAHEDRON
{3, 3} {3, 4} {5, 3}

CUBE ICOSAHEDRON
{4, 3} {3, 5}
4 6 {p, q, r} SIMPLEX 16-CELL 120-CELL
DRP
{3, 3, 3} {3, 3, 4} {5, 3, 3}

24-CELL HYPERCUBE 600-CELL

CRN
{3, 4, 3} {4, 3, 3} {3, 3, 5}

5 3 {p, q, r, s} REGULAR SIMPLEX CROSS POLYTOPE

{3, 3, 3, 3} {3, 3, 3, 4}

MEASURE POLYTOPE
{4, 3, 3, 3}