Lecture 5

Crystal Geometry
and
Structure Determination

Recap
Bravais lattices: characteristic symmetry of each crystal
system

Mystery of missing entries in the Bravais list

Todays lecture
Making crystals
Identification of crystal planes and directions

Think about 2D crystal which is making big news??

Carbon nanotube: Graphene sheet
A layer of C atoms
in hexagonal arrangement
Cylindrical crystal

In general we mostly deal with 3 dimensional crystals

FCC, BCC crystals can be obtained by decorating FCC/BCC

lattices with motif.
The structures obtained may be simpler or complicated
depending on what the motif is??

Crystal structure description requires the specification

of following things1. Number of atoms and their kind
2. Internuclear spacing
3. Orientation in space
Note in our discussion we will assume atoms to be hard
sphere though this may not be very true
Position of motif can be specified by coordinates

Some facts
Mn occurs in number of allotropic forms
Alpha Mn at RT, BCC space lattice, 29 atoms in motif
Beta Mn, SC space lattice, 20 atoms motif
Polymeric materials can have thousands of atoms as motif
Lets take some examples of simple systems.

Some real important crystals

Create the crystal structure of brass

Each of these points are lattice points

Cubic P

Courtesy: H Bhadhesia

1/2

1/2

1/2

1/2

Crystal
Structure

Motif
Coordinates of Cu
and Zn atoms
Structure of brass

Courtesy: H Bhadhesia

10

lattice + motif = structure

primitive cubic lattice

motif = Cu at 0,0,0
Zn at 1/2, 1/2, 1/2
Courtesy: H Bhadhesia

Face Centred Cubic (FCC) Lattice +

Two Ion Motif

NaCl Crystal

Cl Ion at (0, 0, 0)

Na+ Ion at (, 0, 0)

This was one of the first structure that was analysed by

Braggs in X-ray diffraction

Create some complicated crystal structure:

Structure of diamond

Face-centred cubic
Cubic F
13

Two Carbon atom Motif

(0,0,0) & (, , )

1/4

3/4

1/4

3/4

1/4

3/4

1/4

3/4

1/4

Lattice: face-centred cubic

Motif: C at 0,0,0 C at 1/4,1/4,1/4

Courtesy: H Bhadhesia

Face Centred Cubic (FCC) Lattice +

Two Carbon atom Motif

(0,0,0) & (, , )

Diamond Cubic Crystal

Tetrahedral bonding of C
(sp3 hybridized)

Four fold rotation axis of cube is lost, but 3 fold of cube

remains intact. Completely covalently bonded crystal

Structure of Diamond

All the C atoms are tetrahedrally bonded by covalent bond

Courtesy: H Bhadhesia

How many C atoms per unit cell??

You know about total no. of lattice points in
cubic F

4
How many C atoms you are putting per lattice
point?
2
So total no. of C atoms per unit cell would be
8

Structure of ZnS

Courtesy: H Bhadhesia

3/4

1/4

1/4

3/4

Structure of ZnS

3/4

1/4

1/4

3/4

Lattice: face-centred cubic

Motif: Zn at 0,0,0 S at 1/4,1/4,1/4

Courtesy: H Bhadhesia

Courtesy: H Bhadhesia

Miller Indices of directions and

planes
William Hallowes Miller
(1801 1880)
University of Cambridge

Some facts
In crystallography planes and directions are represented
by Miller indices
Miller indices of direction is very easy to understand
compared to that of plane

Miller Indices for Direction: Vectorial direction

This concept can be equally used for both lattice and
crystal
Miller indices can be used to specify directions and planes

Concept of family of directions and planes