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And Structure Determination: Crystal Geometry

This document discusses crystal geometry and structure determination. It begins with a recap of Bravais lattices and their characteristic symmetries for each crystal system. Examples are then given of 2D graphene sheets and 3D FCC and BCC crystals constructed from lattices and motifs. Key aspects for describing crystal structures are identified as the number and type of atoms, internuclear spacing, and atomic orientation and positions specified by coordinates. More complex structures like diamond and ZnS are constructed from FCC lattices combined with 2-atom motifs. Miller indices are introduced for representing crystallographic planes and directions.

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123 views

And Structure Determination: Crystal Geometry

This document discusses crystal geometry and structure determination. It begins with a recap of Bravais lattices and their characteristic symmetries for each crystal system. Examples are then given of 2D graphene sheets and 3D FCC and BCC crystals constructed from lattices and motifs. Key aspects for describing crystal structures are identified as the number and type of atoms, internuclear spacing, and atomic orientation and positions specified by coordinates. More complex structures like diamond and ZnS are constructed from FCC lattices combined with 2-atom motifs. Miller indices are introduced for representing crystallographic planes and directions.

Uploaded by

abhinav
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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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

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