Https - Myguru - Upsi.edu - My - Documents - 2019 - Courses - SFT3053 - Material - K00926 - 20190912094449 - Chapter 1 FLS PDF

UNIT CELL
the smallest group of atoms of a substance

that has the overall symmetry of a crystal of
that substance, and from which the entire
lattice can be built up by repetition in three
dimensions.
Unit cell
The crystal structure of a material (the arrangement of atoms
within a given type of crystal)
can be described in terms of its unit cell.
The unit cell is a small box containing one or more atoms
arranged in 3-dimensions.
SC BCC FCC
The most common types of unit cell are the
1) primitive(P) unit cell with one lattice point per unit cell;
2) the face centred(F) unit cell with additional lattice points at
the centre of each face and four lattice points per unit cell;
3) the body centred(I) unit cell with a lattice point in the
middle of the unit cell and two lattice points per unit cell.
Other cell types are the C face centred unit cell and the
rhombohedral unit cell.
Lattice geometry
To define the geometry of the unit cell in 3

dimensions we choose a right-handed set
of crystallographic axes, x, y, and z, which
point along the edges of the unit cell.
The origin of our coordinate system is at

one of the lattice points.
Lattice parameters
The length of the unit cell along the x, y, and z direction are
defined as
. a, b, and c.
Alternatively, we can think of the sides of the unit cell in

terms of vectors a, b, and c. The angles between the
crystallographic axes are defined by:
α = the angle between b and c 
β = the angle between a and c 
γ = the angle between a and b
a, b, c, α, β, γ are collectively know as the lattice parameters

(often also called ‘unit cell parameters’, or just ‘cell
parameters’).
Lattice vectors
A lattice vector is a vector joining any two lattice

points.
Any lattice vector can be written as a linear

combination of the unit cell vectors a, b, and c:
t=Ua+Vb+Wc
In shorthand, lattice vectors are written in the form:

t = [UVW]
Quiz
Answer
LATTICE DIRECTION
Lattice directions are written the same way as lattice vectors, in
the form [UVW].
The direction in which the lattice vector is pointing is the lattice

direction.
The difference between lattice directions and lattice vectors is

that a lattice vector has a magnitude which can be shown by
prefixing the lattice vector with a constant.
By convention U, V and W are integers.
How about Miller indices?

Important directions in 3D represented by Miller Indices (cubic lattice)
Index System for Crystal Planes
Miller indices of a crystal plane:
1. Identify the intercepts on the x- , y- and z- axes.
2. Specify the intercepts in fractional co-ordinates
3. Take the reciprocal of these numbers.
Example
1. Identify the intercepts on the x- ,
y- and z- axes.
Intercepts : a , ∞ , ∞
2. Specify the intercepts in

fractional co-ordinatesTake the
reciprocal of these
numbers.Fractional Intercepts :
a/a , ∞/a, ∞/a
3. Take the reciprocals of the

fractional intercepts. Miller
Indices : (100)
Crystallographic Planes
HOW ABOUT THIS?
Try these!
Quiz
Quiz
Quiz
Determine the Miller indices for this diagram
326
Quiz
For the intercepts x, y, and, z with values of 3,1, and 2

respectively, find the Miller indices.
263
Packing Efficiency
The packing efficiency of a crystal
structure tells us how much of the
available space is being occupied by
atoms.
It is usually represented by a
percentage or volume fraction.
The packing efficiency is the fraction of the

crystal (or unit cell) actually occupied by the
atoms. It must always be less than 100% because
it is impossible to pack spheres (atoms are
usually spherical) without having some empty
space between them
The steps usually taken are:
▪ Calculate the volume of the unit cell

▪ Count how many atoms there are per
unit cell
▪ Calculate the volume of a single atom
and multiply by the number of atoms in the
unit cell
▪ Divide this result by the volume of the
unit cell
The steps are straightforward. The main

source of difficulty is expressing the volume
of the unit cell in terms of the radii of the
atoms (or vice versa). Knowing the close-
packed directions makes this step easier for
us.
Packing efficiency formulae:
FCC
1) Calculate the volume of the unit cell
2) Calculate the number of atoms per unit cell
3) Calculate the volume of atoms
What about BCC?
Please try
BCC
1) Calculate the volume of the unit cell

2) Calculate the number of atoms per unit cell
3) Calculate the volume of atoms
How about simple cubic?
Quiz on lattice point
Symmetry
Types of symmetry exist, including:
▪ rotation axes
▪ mirror planes
▪ centre of symmetry
▪ inversion axes (combination of rotation and centre
of symmetry operations)
An n fold rotational symmetry

operation rotates an object by
2π /n. Only n = 1, 2, 3, 4, and 6
are permitted in a periodic
lattice
If we rotate the simple crystals by 90o notice that the
lattice and crystal look exactly the same as what we
started with. Rotate it another 90o and again its the
same. Another 90o rotation again results in an
identical crystal, and another 90o rotation returns the
crystal to its original orientation. Thus, in 1 360o
rotation, the crystal has repeated itself, or looks
identical 4 times. We thus say that this object has 4-
fold rotational symmetry.
Combining symmetry
Crystal systems
The rotational symmetry of a crystal places
constraints on the shape of the conventional unit
cell we choose to describe the structure.
On this basis we divide all structures into one of

7 crystal systems. For example, for crystals with
4 fold symmetry it will always be possible to
choose a unit cell that has a square base with a =
b and γ = 90°:
Example
Quiz
Types of fold inside this diagram?
Quiz on symmetry
Fundamental Types of
Lattices
There’re 32 crystallographic point groups (classes).

Lattices with the same maximal point group are said
to belong to the same crystal systems.
→ There’re 14 Bravais lattices (lattice types) in 3-D

and 5 in 2-D.
2-D Bravais Lattices
Cubic Lattices
7 System Specifications 14 Bravais lattices 32 Classes
a≠b≠c
triclinic Γt C1 , Ci
α ≠ β ≠γ
a≠b≠c
monoclinic Γ m , Γ mb C s , C2 , C2 h
α = β = 90° ≠ γ
a≠b≠c
orthorhombic Γ o , Γ ob , Γ ov , Γ of C2 v , D2 , D2 h
α = β = γ = 90°
a=b≠c S 4 , D2 d , C4 , C4 h ,
tetragonal Γ q , Γ qv
α = β = γ = 90° C4 v , D4 , D4 h
rhombohedral a=b=c
Γ rh C3 , S6 , C3v , D3 , D3d
(trigonal ) α = β = γ < 120°
a=b≠c C3h , D3h , C6 , C6 h ,
hexagonal Γh
α = β = 90° γ = 120° C6 v , D6 , D6 h
a=b=c
cubic Γ c , Γ vc , Γ cf T , Th , Td , O , Oh
α = β = γ = 90°
Γ = P = primary , Γb = C = base centered, Γv = I =

body centered, Γf = F = face centerd
Simple Crystal Structures
Sodium
Chloride (NaCl)

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UNIT CELL

the smallest group of atoms of a substance

To deﬁne the geometry of the unit cell in 3

The origin of our coordinate system is at

Alternatively, we can think of the sides of the unit cell in

a, b, c, α, β, γ are collectively know as the lattice parameters

A lattice vector is a vector joining any two lattice

Any lattice vector can be written as a linear

In shorthand, lattice vectors are written in the form:

The direction in which the lattice vector is pointing is the lattice

The difference between lattice directions and lattice vectors is

By convention U, V and W are integers.

How about Miller indices?

2. Specify the intercepts in

3. Take the reciprocals of the

For the intercepts x, y, and, z with values of 3,1, and 2

The packing efﬁciency is the fraction of the

▪ Calculate the volume of the unit cell

The steps are straightforward. The main

1) Calculate the volume of the unit cell

An n fold rotational symmetry

On this basis we divide all structures into one of

There’re 32 crystallographic point groups (classes).

→ There’re 14 Bravais lattices (lattice types) in 3-D

Γ = P = primary , Γb = C = base centered, Γv = I =

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