[Engineering Physics notes by Pankaj Ghodke] [2021]

Unit – III: Crystal Structure and X-Rays.

Crystal Structure
Crystalline and amorphous material, lattice and unit cell, Miller indices, atomic radius, coordination
number, packing factor calculation for SC, BCC, FCC, diamond structure, NaCl, relation between lattice
constant and density.

X-Rays
Continuous and characteristics spectrum, Bragg’s law of X-ray diffraction, Bragg’s spectrometer,
powder crystal method. (6 Hrs)

Crystal Structure
Introduction:
Crystal Structure:
Elements and their chemical compounds are found to occur in three states, i.e., solids, liquids and
gases.

We know some solids are brittle, some are ductile, some are malleable (used about metals, etc.
that can be hit or pressed into shape easily without breaking or cracking), some are strong, some are
weak, some are good conductors of heat and electricity, some are bad conductors of heat and
electricity, some are magnetic, some are non-magnetic and so on.
“The atoms or molecules in a solid are arranged in some regular fashion then it is known as
Crystalline”.
“When the atoms or molecules in a solid are arranged in an irregular fashion, then it is known
as Amorphous”.
In a crystalline solid each atom or molecule is fixed at a definite point in space at a definite
distance from and in a definite angular orientation to other atoms or molecules surrounding it. A
crystal is a solid composed of a periodic array of atoms.

The study of solid state physics aims to interpret

the macroscopic properties in terms of the properties of
the microscopic particles of which the solid is composed.
The study of the geometric form and other physical
properties of crystalline solids by using X-rays, electron
beams and neutrons beams etc, constitute the science of
Crystallography.

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 [Engineering Physics notes by Pankaj Ghodke] [2021]
( Reference: A Text book of Engineering Physics by Gaur and Gupta, Page no 58.1 onwards)
Space Lattice :
A crystal is a three-dimensional(3D) body. Crystals are made up of regular and periodic three-
dimensional patterns of atoms or molecules in space called the crystal structure. The crystal structure
may be described in terms of an idealized geometrical concept called a space lattice.
“The space lattice may be defined as an array of points in space such that the environment about
each point is the same”. Similarly, we can argue for three-dimensional space.
“The three-dimensional space lattice may be defined as an infinite array of points in three
dimensions in which every point has an identical environment as any other point in the array”.
As an example, here consider the case of two dimensional array of points as shown in Fig. 1.

Fig. 1: 2D Array.
Unit Cell :
“Unit cell is the smallest geometric figure, the repetition of which gives the actual crystal
structure.” The unit cell may also be defined as,
“The fundamental elementary pattern of minimum number of atoms, molecules or group of
molecules which represent fully all the characteristics of the crystal”.

 The unit cell is the simplest

repeating unit in the crystal.
 Opposite faces of a unit cell are
parallel.
 The edge of the unit cell connects
equivalent points.
 A unit cell is characterized by six
parameters. These parameters are
three edges (a, b and c) and
angles between them (α, β and γ).
Dimensions along the edges of a
unit cell is represented by a, b and c. Fig.2 Unit Cell
 Edges of unit cell may or may not be
mutually perpendicular.
 The angle between b and c is represented by α, between a and c by β and between a and b by γ.

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 [Engineering Physics notes by Pankaj Ghodke] [2021]
Basic formula for crystals is Basis + Lattice. This will
give the complete crystal structure. Basis can be simply
described as the combined molecule formed by the
combination of atoms.

Fig. 3 Crystal Lattice

Lattice Planes: The crystal lattice may be regarded as made up of

an aggregate of a set of parallel equidistant planes passing through
the lattice points which are known as lattice planes For a given
lattice, the lattice planes can be chosen in a different number of
ways for example (a), (b), (c) and (d) as shown in fig 4 beside

Fig 4: Lattice Planes.

Miller indices : The problem is that how to designate a plane in the crystal. Miller evolved a method
to designate a plane in a crystal by three numbers (h, k, l) known as Miller indices. This method is
now universally employed.
“The Miller indices are the three smallest possible integers which have the same ratios as the
reciprocals of the intercepts of the plane concerned on the three axes”.
The rules for finding the Miller indices are as follows:
(a) First of all determine the intercepts of plane on the three coordinate axes.
(b) Secondly take the reciprocals of these intercepts.
(c) Lastly, reduce the reciprocals into whole numbers. This can be done by multiplying each
reciprocal by
a number obtained after taking L.C.M. of denominator.
Let us consider the Miller indices in particular case where the plane cuts the intercepts of 2, 3
and 4 units along the three axes.
(a) Intercepts are 2, 3, 4.
(b) Reciprocals of these intercepts are 1/2, 1/3, ¼.
(c) L.C.M. of denominators i.e., 2,3 and 4 is 12.
Hence multiplying by 12, we have 6, 4, 3.
Thus, the Miller Indices of this plane is (6, 4, 3).

Miller Indices of plane:

Step 1: Identify the intercepts on the x- , y- and z- axes.
In this case the intercept on the x-axis is at x = a (at the point (a,0,0) ),
but the surface is parallel to the y- and z- axes - strictly therefore there is
no intercept on these two axes but we shall consider the intercept to be at
infinity ( ∞ ) for the special case where the plane is parallel to an axis.
The intercepts on the x- , y- and z-axes are thus Intercepts: a , ∞ , ∞

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 [Engineering Physics notes by Pankaj Ghodke] [2021]
Step 2: Specify the intercepts in fractional co-ordinates: Co-ordinates are converted to fractional
co-ordinates by dividing by the respective cell-dimension - for example, a point (x,y,z) in a unit
cell of dimensions a x b x c has fractional co-ordinates of ( x/a , y/b , z/c ). In the case of a cubic unit
cell each co-ordinate will simply be divided by the cubic cell constant, a. This gives Fractional
Intercepts: a/a, ∞/a, ∞/a i.e. 1, ∞, ∞
Step 3: Take the reciprocals of the fractional intercepts This final manipulation generates the
Miller Indices which (by convention) should then be specified without being separated by any
commas
or other symbols. The Miller Indices are also enclosed within standard brackets (….) when one
is specifying a unique surface such as that being considered here. The reciprocals of 1 and ∞ are
1 and 0 respectively, thus yielding Miller Indices: (100)

Atomic Radius (r):

For the purpose of calculation of atomic radius, it is assumed that the
atoms are spheres in contact in a crystal. The atomic radius r is defined as ,
"Half the distance between nearest neighbors in a crystal of pure element."

Fig.: Atomic Radius.

Coordination number:
Every atom in a crystalline structure is surrounded by other atoms. By the term, "coordination
number" we mean the “Number of equidistant neighbors that an atom has in the given structure”.
When the coordination number is larger, the structure is more closely packed. Here we shall calculate
the coordination number for simple cubic,

(1) Simple cubic lattice: In the simple cubic lattice,

there is one atom at each of the eight corners
of the cube. Any corner atom has four
nearest neighbors in the same plane and two
nearest neighbors
(One exactly above and the other exactly
below) in a vertical plane.

Hence coordination number for this case

= 4+2 = 6
If a is the side of the unit cell, then the distance between the nearest neighbors will be equal to a.

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Atomic packing factor:
In crystallography, atomic packing factor (APF), packing efficiency, or packing fraction is
the fraction of volume in a crystal structure that is occupied by constituent particles. It is a dimensionless
quantity and always less than unity.
The simple cubic unit cell is the simplest repeating unit in a simple cubic structure. Each corner of the
unit cell is defined by a lattice point at which an atom, ion, or molecule can be found in the crystal. By
convention, the edge of a unit cell always connects equivalent points. Each of the eight corners of the
unit cell therefore must contain an identical particle. Other particles can be present on the edges or faces
of the unit cell, or within the body of the unit cell. But the minimum that must be present for the unit cell
to be classified as simple cubic is eight equivalent particles on the eight corners.

There are 8 atoms present in a unit cell on every corner, Thus, 1 atom is present in a simple Cubic

Unit Cell.
Packing faction or Packing efficiency is the percentage of total space filled by the particles.

Packing Efficiency =
Let ‘a’ be the edge length of the unit cell and r be the radius of sphere.
As sphere are touching
each other Therefore a =
2r
No. of spheres per unit
cell = 1/8 × 8 = 1 Volume
of the sphere = 4/3 πr3
Volume of the cube = a3= (2r)3 = 8r3
∴ Fraction of the space occupied = 1/3πr3 / 8r3 = 0.524
∴ % occupied = 52.4 %

The Body Centered Cubic (BCC) unit cell is the simplest repeating unit in a body-centered cubic
structure. There are eight identical particles on the eight corners of the unit cell. However, this
time there is a ninth identical particle in the center of the body of the unit cell.
Body Centered Cubic (bcc) Unit Cell – There are eight atoms at each corner and one atom
present at the centre of body in a body centered cubic (bcc) unit cell.

Therefore, the number of atoms present in a Body Centered Cubic (BCC) Unit Cell

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No. of spheres in bcc = 2

∴ Volume of 2 spheres = 2 × 4/3πr3

The Face Centered Cubic (FCC) unit cell: also starts with identical particles on the eight corners of
the cube. But this structure also contains the same particles in the centers of the six faces of the unit cell,
for a total of 14 identical lattice points.
In a face centered cubic unit cell, there are eight atoms present at each corner. A cube has six
faces; therefore total six atoms are present at the centre of each of the face.

Each atom present at corners is shared by adjacent eight atoms and each atom present at the centre
of face is shared between adjacent two atoms.
Therefore, number of atoms in an FCC unit cell -

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Diamond structure:
The diamond cubic crystal structure is a repeating pattern of 8
atoms that certain materials may adopt as they solidify. While the first
known example was diamond, other elements in group 14 also adopt
this structure, including α-tin,
the semiconductors silicon and germanium, &
silicon/germanium alloys in any proportion.

Fig. Diamond Crystal Structure

Fig. NaCl Crystal Structure.

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