.

PREPARED BY
Mr. A.CHARIS ISRAEL. M.Sc., B.Ed., (Ph.D.)
Asst. Professor of PHYSICS
Mobile No: +91-9866934653

SECUNDERABAD
UNIT – I (PART-B) CRYSTAL STRUCTURES & X-RAY DIFFRACTION 2008-2009

CRYSTAL STRUCTURES
Basic Definitions:

1. Lattice and Lattice points:

A lattice is a regular periodic arrangement of imaginary points in Lattice &Lattice Points
space that looks a net-like structure in which the environment about any
particular point is in every way the same as that about any other point.
These imaginary points are called lattice points. A lattice is a
mathematical concept.
OR
A lattice is defined as an infinite array of points in three
dimensions in which every point has surroundings identical to that of
every other point in the array. Basis
2. Basis:
A basis or pattern is a structural or a building unit associated
identically with every lattice point. In an ideal crystal, this structural unit
may be an atom or group of atoms or molecules identical in composition,
arrangement and orientation.
OR
A group of atoms or molecules identical in composition is called Crystal Structure
the basis.
3. Crystal Structure:
A crystal structure is formed by associating identically with
every lattice point a basis. Logically it can be defined as
Lattice + Basis = Crystal Structure
1
4. Unit Cell :
Unit & Primitive Cells
The Unit Cell is the smallest2 unit which, when repeated in space
indefinitely, generates the space lattice. We can suitably compare it with
the building block of a wall.
A unit cell may contain more than one effective lattice point3,
hence it is not necessary that the unit cell should be a primitive cell. The
cells of this type are called as the non-primitive unit cells.
5. Primitive cell:
Primitive Unit
A primitive cell is a smallest unit cell which consists of only one
effective lattice point.

1
To know the properties of a crystal, it is only sufficient to know the properties of a unit cell of that crystal.
2
The choice of a conventional unit cell is a matter of convenience. Usually, a cell with shortest possible size is chosen as a convenient unit cell.
3
For example, a square obtained by joining four neighboring lattice points represents a unit cell. Since each lattice point is common to four unit
cells meeting at that corner, the effective number of lattice points or effective lattice points in the unit cell is only one ( In 2-D, ¼ X 4 = 1. In 3-D,
1/8 X 8 = 1).

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UNIT – I (PART-B) CRYSTAL STRUCTURES & X-RAY DIFFRACTION 2008-2009

6. Crystallographic axes:
The lines drawn parallel to the lines of
z
intersection of any three faces of the unit cell which do
not lie in the same plane are called crystallographic axes.
7. Basic Lattice Parameters:
c
(i). Primitives:
The intercepts a, b and c shown in the β
α
adjacent figure, which define the dimensions of the Unit b
a
cell are known as its primitives. y
(ii). Interfacial angles:
The angles α, β and γ between the three x γ
crystallographic axes, which define the form or shape of
the Unit cell are known as interfacial angles.
8. Bravais Lattices:
There are only fourteen distinguishable ways of arranging lattice points in three dimensional
spaces. These 14 space lattices are known as Bravais Lattices.
9. Nearest neighbour distance (2r):
The distance between the centers of two nearest neighbouring atoms is called nearest neighbour
distance. If r is the radius of the atom, nearest neighbour distance is 2r if the atoms are in touch with each
other.
10. Atomic radius (r):
It is defined as half the distance between the nearest neighbor atoms in the crystal.
11. Coordination number (Number of nearest neighbours):
It is defined as the number of equidistant nearest neighbours that an atom has in a given
structure.
For example, simple cubic
6, face centered cubic
12, Body centered cubic
8 etc.
12. Effective number of atoms:
It is the sum of the fractional part of all the atoms contributing to the particular unit cell.
For example, simple cubic (1/8 X 8 corner atoms = 1)
1 atom, face centered cubic ((1/8 X 8 corner) +
(1/2 X 6 face centered) = 4)
4 atoms, Body centered cubic ((1/8 X 8 corner) + 1 body centered = 2)

2 atoms etc.
13. Packing fraction or Atomic packing fraction:
It is the ratio of the volume occupied by the effective atoms in an unit cell (v) to the total volume
of the Unit cell (V).
v
i.e., Packing Fraction =
V
14. Miller Indices:
Miller suggested a method of indicating the orientation of a plane by reducing the reciprocal of
the intercepts into smallest whole numbers as h, l, k. These numbers represented in the form of (h,l,k) are
called as Miller Indices.

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UNIT – I (PART-B) CRYSTAL STRUCTURES & X-RAY DIFFRACTION 2008-2009

“7” CRYSTAL SYSTEMS & “14” BRAVAIS LATTICES:

Bravais Lattices with symbols

Relation between Relation Between Primitive-P, Body centered-I,
S.No. Crystal Type Primitives Interfacial angles Base centered-C, Face
a, b & c α, β & γ centered-F
1. Monoclinic a≠b≠c α = β = 90o ≠ γ P, C

2. Triclinic a≠b≠c α ≠ β ≠ γ ≠ 90o P

3. Orthorhombic a≠b≠c α = β = γ = 90o P, I, F, C

4. Cubic a=b=c α = β = γ = 90o P, I, F

5. Trigonal a=b=c α = β = γ ≠ 90o P

6. Tetragonal a=b≠c α = β = γ = 90o P, I

7. Hexagonal a=b≠c α = β = 90o , γ = 120o P

The Fourteen Bravais lattices illustrated by conventional unit cells which are not always primitive
cells.

Cubic, F, P & I
Triclinic, P
Monoclinic, P & C

Orthorhombic, P, C, I & F
Tetragonal, P & I

Hexagonal, P Trigonal, P

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UNIT – I (PART-B) CRYSTAL STRUCTURES & X-RAY DIFFRACTION 2008-2009

STRUCTURE AND PACKING FRACTIONS OR STACKING SEQUENCE:

(i) Simple Cubic Structure (SC):

Stacking sequence: Let us consider a single layer ‘A’ of atoms arranged as shown in the Fig (i),
in which all the atoms are in touch with each other. A second layer ‘B’ is just above the layer ‘A’.
Likewise all the layers can be stacked one above the other resulting in ‘simple cubic structure’ such as
shown in Fig (ii). The unit cell of the simple cubic structure is shown in Fig (iii).
In simple cubic lattice, there is only one lattice point at each of the eight corners of the unit cell
and the atoms touch along the unit cell edges.

B B B B B
B B B B B
A A
B A
B A
B B B
A A A A AB
B B B B A
A A A A A
A A A A A

Fig. (i) Fig. (ii) Fig. (iii)

To find the packing factor in simple cubic structure:

volume of the effective atoms ' v '

Packing Factor = .
total volume of the unit cell 'V '

Step 1: In simple cubic structure, 8 atoms occupy 8 corners and the contribution of each atom to
the unit cell is 1/8. Hence the effective number of atoms in simple cubic structure is 1/8 X 8 = 1
atom.
4 3
Step 2: Therefore volume of the effective atoms, v = π r × ( number of effective atoms )
3
4
v = π r 3 ×1
3
4
v = π r 3 where ‘r’ is the radius of the atom.
3
Step3: In simple cubic structure, the atoms touch each other along the cube edge; hence lattice
constant ‘a’ is equal to 2r.The nearest neighbor distance is also 2r, hence the number of nearest
neighbors is 6 (i.e., coordination number in simple cubic structure is 6) .

Step 4: Therefore the total volume of the unit cell, V = a3 = (2r)3 = 8r3.

4
π r 3/
volume of the effective atoms ' v ' 3 π
Step 5: Packing Factor = = 3/
= = 0.52 = 52%.
total volume of the unit cell 'V ' 28 r 6

Hence 52% of the total volume of the unit cell is occupied by the atoms and the rest 48% of the
unit cell is vacant.

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UNIT – I (PART-B) CRYSTAL STRUCTURES & X-RAY DIFFRACTION 2008-2009

(ii) Body Centered Cubic Structure (BCC):

Stacking sequence: Let us consider a single layer ‘A’ of atoms arranged as shown in the Fig (1a),
in which all the atoms are separated apart with each other. A second layer ‘B’ above the layer ‘A’ is such
that each ‘B’ atom touches four ‘A’ atoms of the first layer. Likewise all the layers can be stacked one
above the other resulting in ‘Body centered cubic structure’ such as shown in Fig (1b). The unit cell of
the Body centered cubic structure is shown in Fig (2).
In Body centered cubic lattice, there is a lattice point at each of the eight corners of the unit cell
and one lattice point at the center of the unit cell. The atoms touch each other along the body diagonals of
the unit cell.
A A A
B B A A
A B A B A BA BA A
A A A A B A B A BA BA A B AA A
B B A AB AB AB AB ABA B A BA BA
A A A A A A A A A A A A A A B A
B B A B A B A B A BA A A
A A A A A A
A A
A A

Fig. (1a) Top view. Fig. (1b) Side view. Fig. 2. Fig. 3.

To find the packing factor in Body- Centered Cubic structure: Body diagonal,÷3a

volume of the effective atoms ' v '

Packing Factor = .
total volume of the unit cell 'V ' Face diagonal,÷2a
Step 1: In body centered cubic structure, 8 atoms occupy 8 corners and 1 atom at the body center
and hence, the contribution of each corner atom is 1/8 and due to the body centered atom is 1.
Hence the number of effective atoms are (1/8 X 8) + 1 = 2 atoms.
4 3
Step 2: Therefore volume of the effective atoms, v = π r × ( number of effective atoms )
3
4 8
v = π r 3 × 2 fi v = π r 3 where ‘r’ is the radius of the atom.
3 3
Step3: In body centered cubic structure, the atoms touch each other along the body diagonal of
the cube; hence length of the body diagonal in terms of the radius of the atom is ‘4r’ and in terms
of the lattice constant is ‘÷3 a’.
4 3
3a = 4r ⇒ a = r (or ) r = a
3 4
Each corner atom is in touch with 8 body centered atoms, hence the number of nearest
neighbours is 8 (i.e., coordination number in body centered cubic structure is 8).
3
 4  3
Step 4: Therefore the total volume of the unit cell, V = a =  r .
 3 
Step 5: volume of the effective atoms ' v ' 8π r 3 3
Packing Factor = = 3
= π = 0.68 = 68%.
total volume of the unit cell 'V '  4  8
3 r
 3 
Hence 68% of the total volume of the unit cell is occupied by the atoms and the rest 32% of the
unit cell is vacant.

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UNIT – I (PART-B) CRYSTAL STRUCTURES & X-RAY DIFFRACTION 2008-2009

(iii) Face Centered Cubic structure (FCC):

Stacking sequence: Let us consider the arrangement of atoms in a single closest-packed layer ‘A’
by placing each atom in contact with six others as shown in the Fig (i). A second similar layer ‘B’ may be
added by placing each atom of ‘B’ in contact with three atoms of the layer ‘A’. A third layer ‘C’ is added
over the holes in the layer ‘A’ that are not occupied by ‘B’. Likewise the layers ABC can be stacked one
above the other, resulting the sequence ABCABCABC… and the structure is called ‘Face-centered cubic
structure’.
In Face-centered cubic lattice, there is a lattice point at each of the eight corners of the unit cell
and six lattice points on the six face centers. The atoms touch each other along the face diagonals of the
unit cell.

A AC A C
A
B B B B
A A C
A
A C
A C
A
B B B
A A A A

Fig.1 Fig.2 Fig.3

To find the packing factor in Face- Centered Cubic structure:

volume of the effective atoms ' v '
Packing Factor = .
total volume of the unit cell 'V '
Step 1: In face-centered cubic structure, 8 atoms occupy 8 corners and 6 atoms at the 6 face
centers and hence the contribution of each corner atom is 1/8 and due to each face centered atom
is 1/2. Hence the number of effective atoms are (1/8 X 8) + (1/2 X 6) = 4 atoms.
4 3
Step 2: Therefore volume of the effective atoms, v = π r × ( number of effective atoms )
3
4 16
v = π r 3 × 4 fi v = π r 3 where ‘r’ is the radius of the atom.
3 3
Step3: In face-centered cubic structure, the atoms touch each other along the face diagonal of the
unit cell; hence length of the face diagonal in terms of the radius of the atom is ‘4r’ and in terms
of the lattice constant is ‘÷2 a’.
4 a
2a = 4r ⇒ a = r (or ) a = 2 2 r (or ) r =
2 2 2
Each corner atom is in touch with 12 face-centered atoms, hence the number of nearest
neighbours is 12 (i.e., coordination number in face-centered cubic structure is 12).
3
Step 4: (
Therefore the total volume of the unit cell, V = a 3 = 2 2r . )
16
π r 3/
volume of the effective atoms ' v ' π
Step 5: Packing Factor = = 3 3 3/ = = 0.74 = 74%.
total volume of the unit cell 'V ' (2 2) r 3 2
Hence 74% of the total volume of the FCC unit cell is occupied by the atoms and the rest 26% of
the unit cell is vacant.

TO BE CONTINUED……..

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