Crystal Structures

Properties Crystal
of material Structure

Solid Crystals

Non-
Crystalline Crystalline
 Non-
Crystalline Crystalline

Atoms are arranged

Atoms are arranged
in random
in periodic or repeating way
Crystal Structure : The manner in which atoms and
molecules are arranged spatially

Unit Cell: Repeated entity of a crystal structure

 Lattice parameters of Unit cell
A unit cell can be completely described
by the three vectors a,b,c and the
angles between them (α,β,Ƴ) are
specified.

The unit cell is the basic structural unit or building block of

the crystal structure by virtue of its geometry and atomic
positions within.
 Simple Cubic(SC)

No of atoms per unit cell

N= 0+0+8/8=1
 Body-Centered Cubic(BCC)

No of atoms per unit

cell
 Face-Centered Cubic(FCC)

Copper, Aluminium, Silver and Gold

 N = No of atoms per unit cell

N= 0 + 6/2+8/8 = 4
Hexagonal Close Packing(HCP)
Calculate the volume of an FCC unit cell in terms of the
atomic radius
a2+a2 =(4R)2

a= 2R 2

FCC unit cell volume=a3

Vc = 16R3 2
Atomic packing factor of FCC
Calculate the volume of an BCC unit cell in terms of the
atomic radius

𝐴𝐶 2 = 𝐴𝐵2 + 𝐵𝐶 2
= 𝑎2 + 𝑎2 = 2𝑎2
𝐴𝐶 2 + 𝐶𝐷2 = 𝐴𝐷2 = 3𝑎2
16𝑟 2 = 3𝑎2
4𝑟
𝑎=
64r 3
Vc  3
3 3
4r 3
Vs 
3
Density of the crystal
Copper has an atomic radius of 0.128nm and an atomic
weight of 63.5 g/mol. Compute its theoretical density and
compared the answer with its measured density.

Cu is FCC
The experimental value for density of Cu is 8.94 g/cm3
Experimental value of density is 10.22 g/cm3
CRYSTAL SYSTEMS

Lattice parameters

a,b,c,α,β,γ
 Polymorphism
In some materials exists in more than one
crystal structure . This phenomenon is called
polymorphism and such materials are called
allotropic materials.
carbon @ ambient conditions – graphite
Carbon @ high pressure - Diamond
 Polymorphism(Contd.)
Iron @ ambient temperature is BCC
Iron changes from BCC to FCC at 912°C
Point Co-ordinate Indices
Locate the point 1/4 ,1,1/2 in the given cube
 specify co-ordinate indices for all
the numbered points of a unit cell

For a unit cell a=b=c=1

Point 1
X coordinate = ax q = 0
Y Coordinate = b x r=0
Z Co-ordinate = cxs=0
1 [0 0 0] Point 3
Point 2 X coordinate = ax q =1
X coordinate = ax q = 1 Y Coordinate = b x r=1
Y Coordinate = b x r=0 Z Co-ordinate = cxs=0
Z Co-ordinate = cxs=0 3[110]
2[10 0]
Point 4
X coordinate = ax q = 0
Y Coordinate = b x r=1
Z Co-ordinate = cxs=0
4(0 1 0)

Point 6
X coordinate = ax q = 0
Point 7
Y Coordinate = b x r=0
X coordinate = ax q = 1
Z Co-ordinate = cxs=1
Y Coordinate = b x r=0
6(0 0 1)
Z Co-ordinate = cxs=1
7(1 0 1)
Point 8
X coordinate = ax q = 1
Y Coordinate = b x r=1
Z Co-ordinate = cxs=1
8(1,1,1)

Point 9
X coordinate = ax q = 0
Y Coordinate = b x r=1
Z Co-ordinate = cxs=1
9(0,1,1)
Crystallographic Directions:
Crystallographic directions is defined as a line / vector
directed between two points

Steps to find crystallographic directions:

1. The coordinate of two points that lies on the direction

vector are determined x1,y1,z1 and x2,y2,z2
2. The tail point coordinates are subtracted from head point
coordinates ; x2-x1, y2-y1, z2-z1
3. The coordinate differences are normalised in terms of
their respective lattice parameters a,b,c
x2-x1/a , y2-y1/b , z2-z1/c

5. These numbers are multiplied or divided by a common

factor to reduce them to the smallest integer values
6. These integers are not separated with commas and is
enclosed in a square bracket [uvw]

u = n (x2-x1/a)
v = n (y2-y1/b)
w= n (z2-z1/c )

The directions [111] , [100] and [110]

Are shown in the above figure
Determine the indices for the
Directions shown in the figure
The indices are 221
For some crystal structures several non parallel directions
with different indices are crystallographically equivalent,
meaning that the spacing of atoms along each direction is
the same.

In a cubic structure
     
100, 100 , 010, 010] , 001, 001
are equivalent and is generally represented by <100>

Directions in cubic having the same indices without regard to

 
order or sign 123, 213 are equivalent
Orientation of crystal planes can be represented by
miller indices
Steps to find out the miller indices :
1. If the plane passes through the selected origin, either
another parallel plane must be constructed within the unit
cell by an appropriate translation or a new origin must be
established at the corner of another unit cell
2. Let the intercepts of x,y and z axes will be A,B,C respectively
3. A plane that parallels an axis is considered to have
infinite intercept and therefore a zero index
4. The reciprocals of the intercepts are then normalised in
terms of their lattice parameter
h, k,l are indices defined as follows
Determine the miller indices of the following plane
A = α , B=-b C= c/2
Construct (101) plane in the below cube