CRYSTAL STRUCTURE

All the materials are composed of atoms and molecules. The solids are divided into two
categories.

1. Crystalline: These solids are characterized by three dimensional periodic array of atoms.
This geometric regularity provides a simple conceptual picture of a crystal and helps a lot
in gaining the knowledge of the physical properties of the solid.
2. Amorphous: In such solids, though the atoms or molecules are strongly bonded there is
no periodic arrangement between particles.

Differences between Crystalline solids and Amorphous solids:

1. Crystalline solids have regular periodic arrangement of atoms where as the amorphous
solids have random particle arrangement.
2. Crystalline solids are anisotropic i.e. they show different physical properties in different
directions while amorphous solids are isotropic i.e. they show same properties in all
directions.
3. The cooling curve for amorphous solids is smooth, while the curve for crystalline
substance has breaks.
4. In case of a crystalline substance, the melting point is very sharp, while the amorphous
substance do not have the sharp melting points.

Space Lattice: Space lattice is defined as an arrangement of points in space such that the
environment about each point is the same.

Basis: A group of atoms or molecules, identical in composition, attached to each lattice point is
called basis or pattern.

Thus the crystal structure is formed when a basis of atoms is attached is identically to every
lattice point. The logical relation is

Lattice + basis = Crystal structure

Lattice translation vectors: A translation operation can repeat an object infinite times in one
direction and consequently, results in a linear array of repeated objects. If it happens in three
dimensions, a three dimensional space lattice is generated.

Let 𝑎1 , 𝑎2 , 𝑎3 are vectors that indicate the spacing between lattice points along x,y,z axes
respectively. They indicate the translation directions and they are used as crystallographic axes.
They are called as lattice translation vectors with respect to any lattice point chosen as origin.
The position of any lattice point can be identified by a crystal translation vector T, and is defined
as

T = 𝒖𝟏 𝒂𝟏 + 𝒖𝟐 𝒂𝟐 + 𝒖𝟑 𝒂𝟑 (1)

Here 𝑢1 , 𝑢2 , 𝑢3 are any arbitrary integers, 𝑎1 , 𝑎2 , 𝑎3 are lattice translation vectors. Once 𝑎1 , 𝑎2 , 𝑎3
are fixed, the only thing that changes for different directions is the set of coefficients 𝑢1 , 𝑢2 , 𝑢3 .
The atomic arrangement in the crystal looks exactly the same to observer at 𝑟 ′ as to an observer
at r, provided that the vector T which connects r and 𝑟 ′ is expressed as

𝒓′ = 𝒓 + 𝒖𝟏 𝒂𝟏 + 𝒖𝟐 𝒂𝟐 + 𝒖𝟑 𝒂𝟑 …………………… (2) or

𝒓′ = 𝒓 + 𝑻

The set of points 𝒓′ specified by the above equation for all values of integers 𝑢1 , 𝑢2 , 𝑢3 define a
lattice. The lattice translation vectors 𝑎1 , 𝑎2 , 𝑎3 are said to be primitive if any two points r, 𝒓′
from which the atomic arrangement looks the same and satisfies the above equation with a
suitable choice of integers 𝑢1 , 𝑢2 , 𝑢3 .

Symmetry operations: If a body attains its initial configuration after undergoing a particular
operation, it is said to possess a symmetry corresponding to that operation. Thus a symmetry
operation is he one which leaves the crystal environment invariant. There are four symmetrical
operations

1. Translation operation: It is a symmetry operation which when applied to lattice point r,

result in another lattice point 𝒓,′ which have the same identical environment at that lattice
point r
𝑟 + 𝑻 = 𝒓′
2. Rotational symmetry: A body is said to possess rotational symmetry about an axis if the
rotation of the body about this axis by an angle 𝜃 leaves the body invariant. If the lattice
should appear invariant under rotation,
n𝜃 = 2𝜋
a. 1-fold symmetry: If an object appears identical after rotation of 3600 , it is said to
have 1-fold symmetry. Here n=1
b. 2-fold symmetry: If an object appears identical after rotation of 1800 , it is said to
have 2-fold symmetry. Here n=2
c. 3-fold symmetry: If an object appears identical after rotation of 1200 , it is said to
have 3-fold symmetry. Here n=3
d. 4-fold symmetry: If an object appears identical after rotation of 900 , it is said to have
4-fold symmetry. Here n=4
 e. 6-fold symmetry: If an object appears identical after rotation of 600 , it is said to have
-fold symmetry. Here n=6

5-fold symmetry and above 6-fold symmetry are not possible in crystals.

3. Reflection symmetry: It is an imaginary operation that can be performed to reproduce the

object. If we cut the object into two equal parts in all respects, we say that they both are
mirror images of each other or reflections of each other.
4. Inversion symmetry: In this operation each point in a crystal is replaced by an equivalent
point located an equal distance on the opposite side of a central point. This operation
effectively reflects the crystal structure through a central point, such that the crystal looks
the same before and after the operation.

Unit cell: The unit cell is the smallest geometrical figure, the repetition of which in three
dimensions will give the actual crystal structure.

Primitive cell: The primitive cell is defined as unit cell which contains lattice points only at
corners. No. of lattice points in a primitive cell is 1.

No. of Lattice points per unit cell:

a. Simple cubic cell: It contains 8 atoms at the 8 corners of the cell and each atom is shared
by 8 unit cells. Hence each corner represents 1/8 atom only. So, the total number of
lattice points in a simple cubic cell is (1/8)x8 = 1
Separation between lattice planes in simple cube
1 1
𝑑100 : 𝑑110 : 𝑑111 = 1: :
2 3
b. fcc cell: The fcc unit cell contains 8 corner atoms, shared among 8 cells, and 6 face
centre atoms, each shared between 2 cells, giving a total of 4 atoms per cell

(1/8)x8 + 6(1/2) = 1 + 3 = 4

Separation between lattice planes in fcc cube

1 2
𝑑100 : 𝑑110 : 𝑑111 = 1: :
2 3

c. bcc cell: bcc unit cell contains 8 corner atoms, shared among 8 cells, and a central atom.
Thus there are 2 atoms per unit cell
(1/8)x8 + 1 = 1 + 1 = 2
Separation between lattice planes in bcc cube
 1
𝑑100 : 𝑑110 : 𝑑111 = 1: 2:
3

Coordination number: It is defined as the number of equidistant neighbours that an atom has in
the given structure. Greater is the coordination number, the more closely packed up will be the
structure.

Bravais lattice in Two dimensions:

There is no natural restriction on lengths a, b of translation vectors or on 𝜙, the angle between

them. There are 5 Bravais lattices in two dimensions:

1. Oblique lattice: a≠ 𝑏; 𝜙 ≠ 900

2. Square lattice: a= 𝑏; 𝜙 = 900
3. Hexagonal lattice: a= 𝑏; 𝜙 = 1200
4. Rectangular lattice: a ≠ 𝑏; 𝜙 = 900
5. Centred rectangular lattice: a ≠ 𝑏; 𝜙 = 900
Bravais lattice in three dimensions:

There are 14 Bravais lattices in three dimensions. These fourteen lattice types are conventionally
grouped into seven crystal systems.

1. Triclinic: a≠ 𝑏 ≠ 𝑐; 𝛼 ≠ 𝛽 ≠ 𝛾
No. of lattices is 1. i.e simple cubic structure
2. Monoclinic: a≠ 𝑏 ≠ 𝑐; 𝛼 = 𝛾 = 900 ≠ 𝛽
No. of lattices are 2. They are
a. Simple
b. Base centred
3. Orthorhombic: a≠ 𝑏 ≠ 𝑐; 𝛼 = 𝛽 = 𝛾 = 900
No. of lattices are 4. They are
a.simple b. Body centred c. Face centred d.Base centred
4. Tetragonal: a= 𝑏 ≠ 𝑐; 𝛼 = 𝛽 = 𝛾 = 900
No. of lattices are 2. They are a. simple b. Base centred
5. Cube: a= 𝑏 = 𝑐; 𝛼 = 𝛽 = 𝛾 = 900
No. of lattices are 3. They are a) Simple b) bcc c) fcc
6. Trigonal or Rhombohedral: a= 𝑏 = 𝑐; 𝛼 = 𝛽 = 𝛾 ≠ 900 < 1200
No. of lattices is 1. a) simple
7. Hexagonal: a= 𝑏 ≠ 𝑐; 𝛼 = 𝛽 = 900 , 𝛾 = 1200
No.of lattices is 1. a) simple
 Cube

Tetragonal

Orthorhombic

Trigonaol

Hexagonal

Monoclinic
 Triclinic

Index system of Lattice planes (Miller indices):

In a crystal structure there are large number of lattice planes with different orientations. The
direction of these lattice planes are specified by Miller indices h, k, l. Miller indices are defined
as the reciprocals of the intercepts made by the planes on the three rectangular axes. The Miller
indices can be obtained by the following procedure. Miller indices are denoted by (hkl). If p, q, r
are intercepts on X, Y, Z axes respectively, then

h:k:l = 1/p :1/q :1/r

1. Find the intercepts on the three crystallographic axes OX, OY, OZ. suppose that when a
face is parallel to an axis, its intercept on that axis is infinite.
2. Find their reciprocals
3. Make them into small integers by multiplying with their LCM of their denominator

Important features of miller indices:

1. Miller indices are equally spaced parallel planes having the same index number (hkl)
2. They do not define a particular plane but a set of parallel planes.
3. The ratio of the indices is only important i.e. (222) planes are the same as (111) plane.
4. Interplaner distance (spacing) of lattice planes
𝟏
d=
𝒉𝟐 𝒌𝟐 𝒍𝟐
+ +
𝒂 𝟐 𝒃 𝟐 𝒄𝟐
Sodium chloride:

 NaCl has fcc (face-centred) cubic lattice

 The basis consists of one Na+ ion and one Cl- ion separated by one half the body diagonal
of the unit cube. Hence the positions of the ions are
 Na+ : (0,0,0), (1/2,1/2,0), (1/2,0,1/2), (0,1/2,1/2)
 -
Cl : (1/2,1/2,1/2), (0,0,1/2), (0,1/2,0), (1/2,0,0)
 Na+ ions are present at corners and face centres while
Cl- ions present at body-centre and edge centre. It can
also be vice-versa.
 Every Na+ ions is surrounded by 6 Cl- ions.
 Every Cl- ions is surrounded by 6 Na+ ions.
 Co-ordination of Na+ and Cl- is 6
 One unit cell of NaCl contains 4 units of Na+ ions and
4 units of Cl- ions
 It can be calculated as follows:
 Contribution of Na+ ions at corners = 8 x 1/8 = 1
 Contribution of Na+ ions at face centres = 6 x ½
=3
 Total Na+ ions per unit cell = 1 + 3 = 4.
 Similarly Total Cl- ions per unit cell = 1 + 3 = 4.


Cesium chloride structure:

 CsCl has body-centred cubic(bcc) lattice structure.

 It has two simple cubic lattices, one of Cs+ ion and
the other of Cl- ions. Which are interlocked
together to give pseudo-body cenred lattice.
 As a result, Cl- ions occupy corners and Cs+ ion
occupies the body center with in the cell.
 Co-ordination number of Cs+ ion as well as that of
Cl- ion is 8.
 Its unit cell contains one Cs+ ion and one Cl- ion,
i.e. one CsCl unit.
 Contribution of Cl- ions at corner = 8 x 1/8 = 1
 Contribution from Cs+ ion at body center = 1
Diamond Structure:

 The diamond lattice can be considered to

be formed by interpenetrating two fcc
lattices along the body diagonal by ¼ cube
edge.
 One sub lattice has its origin at the point
0,0,0 and the other at a/4,a/4,a/4.
 The co-ordination number of diamond is 4,
hence it is loosely packed.
 8 carbon atoms occupy the 8 corners of the
unit cell and 6 carbons are placed at the 6
faces. Along these atoms, 4 carbons are
placed completely inside the unit cell and
hence number of atoms per unit cell = 1 + 3 + 4= 8

Bragg’s law:

Bragg's law is the fundamental law of x-ray crystallography. Bragg’s law gives the condition for
the maximum intensity, and the details about the crystal lattice. In conditions where the crystal
structure is known, the wavelength of the Xrays incident on the crystal can be calculated using
Bragg’s law. Bragg’s equation is given below:

2 d sin𝜽 = n𝝀

where n is an integer,  is the wavelength of a beam of x-rays incident on a crystal with lattice
planes separated by distance d, and θ is the angle of scattering known as Bragg angle.

Derivation of Bragg’s Law:

Consider a crystal in which atoms are arranged in a periodic manner with inter atomic spacing
‘d’. A narrow beam of monochromatic X-Ray of wavelength λ is allowed to fall on a crystal at a
glancing angle θ. The crystal acts as a diffracting grating with atoms as the opaque part and the
spacing between them as the transparent part. Let AB and DE be the incident rays and BC and
EF be the corresponding reflected rays the path difference between the rays ABC and DEF is
(GE+EH) therefore the path difference is given by

∆= 𝐺𝐸 + 𝐸𝐻

= 𝐵𝐸 𝑆𝑖𝑛𝜃 + 𝐵𝐸 𝑆𝑖𝑛𝜃

= 𝑑 𝑠𝑖𝑛𝜃 + 𝑑 𝑠𝑖𝑛𝜃
 = 2𝑑 𝑠𝑖𝑛𝜃

Constructive interference takes place only when the path difference is equal to nλ that is when
the following condition satisfied

2 d sin𝜽 = n𝝀

Laue method:

The experimental arrangement of Laue method is shown in the below figure. As shown in the
figure, the crystal is held stationary in the beam of X-rays. After passing through the crystal the
X-rays are diffracted and recorded on a photographic plate.

The X-rays which penetrate the crystal are scattered from different atomic centres. This is
possible because there is a whole range of wavelengths in the continuous spectrum and there will
be discrete values of 𝜆 which satisfy the Bragg condition. Here it should be remembered that
values of different angles will be different for each set of plane and each set of planes will have
its own particular value of distance.

We know that atoms of crystal have an orderly arrangement in all these dimensions in space,
hence the diffraction of X-rays will occur from many families of atomic planes at once. Each
family picking out the wavelength which it can difract at the angle which it finds itself. The
diffraction pattern consists of a central spot and a set of spots arranged in a definite pattern about
central spot. This symmetrical pattern of spot is known as Laue pattern.

Each spot in the Laue pattern corresponds to an interference maximum for a set of crystal plane
satisfying the Bragg’s equation. The atomic arrangement in the crystal can, therefore, be deduced
from a study of the positions and intensities of the Laue spot.

Theory:

Imagine an one dimensional lattice with atoms on the lattice as diffracting centes. Let a be the
lattice constant. Suppose monochromatic X-rays of wavelength 𝜆 are incident on the space
lattice. The electrons in the atoms at the lattice points scatter X-rays in all directions coherently.
Let 𝜃0 be the glancing angle and 𝜃 be the diffraction angle.

The path difference between two diffracted rays = 𝐴𝑁 − 𝐵𝑀

Where AM, BN are normals drawn to incident and diffracted rays. The diffracted rays will have
maximum intensity if

𝐴𝑁 − 𝐵𝑀 = 𝑛1 𝜆 ---------------- > (1)

Where 𝑛1 is an integer.

From figure AN = AB 𝑐𝑜𝑠𝜃 = 𝑎 𝑐𝑜𝑠𝜃 ---------------- > (2)

And BM = AB 𝑐𝑜𝑠𝜃0 = 𝑎 𝑐𝑜𝑠𝜃0 ---------------- > (3)

From (1),(2) and (3)

 𝑎(𝑐𝑜𝑠𝜃 − 𝑐𝑜𝑠𝜃0 ) = 𝑛1 𝜆

Here 𝑐𝑜𝑠𝜃, 𝑐𝑜𝑠𝜃0 are directional cosines of incident and diffracted rays which are denoted by
𝛼 𝑎𝑛𝑑 𝛼0 . Hence 𝑎(𝛼 − 𝛼0 ) = 𝑛1 𝜆

In case of a there dimensional crystal, Laue equations are

𝑎(𝛼 − 𝛼0 ) = 𝑛1 𝜆

𝑎(𝛽 − 𝛽0 ) = 𝑛2 𝜆

𝑎(𝛾 − 𝛾0 ) = 𝑛3 𝜆

Powder method:

Powder crystal method is a standard technique to study the structure of micro crystals. This
method gives information regarding the size of crystals, presence of impurities, distortion,
preferred orientation of crystals etc.

The experimental arrangement of powder method is shown in the figure. X-rays fro X-ray tube
are allowed to pass through the filter F, which absorbs all wavelengths except one. In this way a
monochromatic beam of X-rays is obtained. The beam is collimated by passing it through two
fine slits S1, S2. We take the specimen in the form of powder and keep it in a holder C. X-rays
are allowed to fall on the specimen in C. The specimen is located at the centre of drum shaped
cassette with photographic film at the inner circumference.

The basic principle underlying this powdered technique is that in the powder, millions of micro
crystals have all possible random orientations. Among these large number of micro crystals,
there will always exist some crystals whose lattice planes are so oriented to satisfy the Bragg’s
condition. Hence, reflection takes place at these planes. For a value of 𝜃, the beam appears at the
corresponding 2𝜃 deviation. These reflected rays produce a cone with semi vertical angle 2𝜃.
For various set of d and n, various cones of rays are obtained.

The scattered X-rays are incident on the photographic film. The intersections of the different
cones of the photographic film are series of concentric circular rings. Radii of these rings can be
used to find glancing angle.

The pattern recorded on the photographic film is shown in the above figure. Due to the narrow
width of the film, only parts of circular rings are register on it. The curvature of arcs reverses
when the angle of diffraction exceeds 900 . Let 𝐼1 , 𝐼2 , 𝐼3 … 𝑎𝑟𝑒 distances between symmetrical
lines on stretched photograph and D is the diameter of cylindrical film, then

900
𝜃1 = 𝐼
𝜋𝐷 1
900
𝜃2 = 𝐼
𝜋𝐷 2
900
𝜃3 = 𝐼
𝜋𝐷 3
Using these values of 𝜃 in Bragg’s formula, interplanar spacing d can be calculated.
Laue derivation of amplitude of scattered wave:

Let us consider the case of a plane wave which is incident on a small crystal. The amplitude of
the wave at the point x in free space

𝐴 = 𝐴0 𝑒 𝑖(𝐾.𝑥−𝜔𝑡 )

referred to an origin at x=0. Now we place the crystal in the beam with origin O chosen any
where within the crystal. By neglecting 𝑒 𝑖𝜔𝑡 term, the above equation is changed to

𝐴 = 𝐴0 𝑒 𝑖𝑘𝑥

This is the amplitude as seen from a point, at a distance x from the origin. Similarly the
amplitude of the wave as seen from a point of crystal at a distance p from the origin is

𝐴 = 𝐴0 𝑒 𝑖𝑘𝑝

The atom at 𝑃 will scatter some of the radiation out of the incident beam. Hence the amplitude of
the scattered radiation as seen at point P is 𝑅 = 𝑃 + r. Hence the amplitude of scattered wave at
a distance r from 𝑃 is given by

𝐴 = 𝐴0 𝑒 𝑖𝑘𝑅 = 𝐴0 𝑒 𝑖𝑘 (𝑃 + r)
………… > (1)

From the diagram 𝑅=𝑃 +𝑟

𝑟=𝑅-𝑃

taking dot product by itself on both sides,

𝑟. 𝑟 =(𝑅 - 𝑃 ). (𝑅 - 𝑃 )

𝑟 2 =(𝑅 . 𝑅 )- (𝑅 . 𝑃) - (𝑃. 𝑅 ) + (𝑃. 𝑃)

= 𝑅 2 + 𝑃2 − 2𝑅. 𝑃

= 𝑅 2 + 𝑃2 − 2𝑅𝑃 cos⁡
(𝑅𝑃)
2𝑃
= 𝑅 2 (1 − Cos(RP))
𝑅

1
2𝑃
r = [𝑅 2 1 − Cos RP ]2
𝑅

1 2𝑃
= [𝑅(1 − 2. 𝑅
Cos RP ]

𝑃
= [𝑅(1 − 𝑅 Cos RP ]
 = R - P Cos(RP) ………………. > (2)
From (1) and (2),

𝐴 = 𝐴0 𝑒 𝑖𝑘 (𝑃 +R − P Cos (RP ) )

= 𝐴0 . 𝑒 𝑖𝐾𝑃 𝑒 𝑖𝐾𝑅 𝑒 −𝑖𝐾𝑃 cos ⁡(𝑅𝑃)

Let K cos(RP) = K’, hence

A= 𝐴0 . 𝑒 𝑖𝐾𝑃 𝑒 𝑖𝐾𝑅 𝑒 −𝑃𝐾′

′)
= 𝐴0 𝑒 𝑖𝐾𝑅 𝑒 𝑖𝑃(𝐾−𝐾

= 𝐴0 𝑒 𝑖𝐾𝑅 𝑒 −𝑖𝑃(𝐾′−𝐾)

= 𝐴0 𝑒 𝑖𝐾𝑅 𝑒 −𝑖𝑃∆𝐾

As 𝐴0 𝑒 𝑖𝐾𝑅 is a constant,

A 𝛼 𝑒 −𝑖𝑃∆𝐾

Now in general the wave is also scattered from an electron distribution throughout the crystal,
i.e. the electrons in the crystal are also involved in the scattering. So the amplitude of the wave
scattered from a small volume dV of the crystal is also proportional to the electron concentration
n(p). so the total amplitude of the scattered wave

A= n(p) 𝑒 −𝑖𝑃∆𝐾 dV

The Reciprocal Lattice:

The reciprocal lattice represents the spatial wave function of the original lattice. It is built from
the direct lattice by constructing a normal to each plane from a common origin, with a length
which is reciprocal of the interplanar spacing and then placing a point at the end of the normal.
The collection of such points constitutes a new lattice, the reciprocal lattice.

Reciprocal lattice vectors along X,Y,X axes are a*,b* and c*. The relation between reciprocal
lattice vectors and direct lattice vectors a,b,c are

𝑏×𝑐
𝑎∗ =
𝑎. 𝑏 × 𝑐
𝑐×𝑎
𝑏∗ =
𝑎. 𝑏 × 𝑐
 𝑎×𝑏
𝑐∗ =
𝑎. 𝑏 × 𝑐
a* is normal to b and c hence a*.b=0 and a*.c=0

b* is normal to c and a hence b*.c=0 and b*.a=0

c* is normal to a and b hence c*.a=0 and c*.b=0

and a*.a=b*.b=c*.c=1, a*.b=b*.c=c*a=0

Properties of the reciprocal lattice:

 The reciprocal of the reciprocal lattice is the direct lattice

 The volume of the unit cell of the reciprocal lattice is inversely proportional to the
volume of a unit cell of direct lattice.
 Every reciprocal lattice vector is normal to the lattice plane of the crystal lattice.

The reciprocal of the reciprocal lattice is the direct lattice:

Reciprocal of a*= (a*)*

𝑏 ∗ ×𝑐 ∗
=
𝑎 ∗ .𝑏 ∗ ×𝑐 ∗

Multiplying the above equation on right hand side with a*.a, since a*.a=1
∗
𝑏 ×𝑐∗
= (a ∗. a) ∗
𝑎∗ .𝑏 ×𝑐∗

𝑎 ∗ .𝑏 ∗ ×𝑐 ∗
=a
𝑎 ∗ .𝑏 ∗ ×𝑐 ∗

= a.
Similarly (b*)*=b and (c*)*=c

Reciprocal lattice to bcc lattice:

The primitive translation vectors of the bcc lattice are

𝑎
a`= (𝑥 + 𝑦 − 𝑧)
2
𝑎
b`= (-𝑥 + 𝑦 + 𝑧)
2
 𝑎
c`= (𝑥 − 𝑦 + 𝑧)
2

where a is the side of the unit cube and 𝑥, 𝑦, 𝑧 are orthogonal unit vectors parallel to the cube
edges. The volume of the unit cell

V=𝑎. 𝑏 × 𝑐
𝑎 𝑎 𝑎
= (𝑥 + 𝑦 − 𝑧) . [ (-𝑥 + 𝑦 + 𝑧) × (𝑥 − 𝑦 + 𝑧)]
2 2 2

𝑎3
= (𝑥 + 𝑦 − 𝑧) . [−(𝑥 × 𝑥 ) + 𝑥 × 𝑦 - (𝑥 × 𝑧) + (𝑦 × 𝑥) - (𝑦 × 𝑦) + (𝑦 × 𝑧) + (𝑧 × 𝑥 ) -
8
(𝑧 × 𝑦) + (𝑧 × 𝑧)

𝑎3
= (𝑥 + 𝑦 − 𝑧) .[0+𝑧 + 𝑦 - 𝑧 - 0 +𝑥 + 𝑦 +𝑥]
8

𝑎3
= (𝑥 + 𝑦 − 𝑧) . 2(𝑥 + 𝑦)
8

𝑎3
= . [(𝑥. 𝑥) + (𝑥. 𝑦) + (𝑦. 𝑥) + (𝑦. 𝑦) - (𝑧. 𝑥 ) - (𝑧. 𝑦) ]
4

𝑎3
= .[1+0+0+1-0-0]
4

𝑎3
= .2
4

𝑎3
=
2

we know

𝑏` × 𝑐`
𝑎∗ =
𝑎`. 𝑏` × 𝑐`
𝑎 𝑎
( (−𝑥 +𝑦 ∓𝑧)× (𝑥 −𝑦 +𝑧 )
=2 𝑎3
2

1
= 2𝑎 [(−𝑥 + 𝑦 + 𝑧) × (𝑥 − 𝑦 + 𝑧)

1
= 2𝑎 [0+𝑧 + 𝑦-𝑧 + 0 + 𝑥 +𝑦+𝑥 + 0]

1
= 2𝑎 .2 (𝑥 +𝑦)
 1
= 𝑎 (𝑥 +𝑦)

Similarly
1 1
b* = 𝑎 (𝑦 +𝑧) and c* = 𝑎 (𝑧 +𝑥)

These are the primitive vectors of fcc. Hence the reciprocal lattice of bcc is fcc

Reciprocal lattice to fcc lattice:

The primitive translation vectors of the bcc lattice are

𝑎
a`= (𝑥 + 𝑦)
2
𝑎
b`= (𝑦 + 𝑧)
2
𝑎
c`= (𝑧+𝑥)
2

where a is the side of the unit cube and 𝑥, 𝑦, 𝑧 are orthogonal unit vectors parallel to the cube
edges.
𝑎 𝑎 𝑎
𝑎`. 𝑏` × 𝑐` = 2 (𝑥 + 𝑦) . [ (𝑦 + 𝑧) × (𝑧+𝑥)]
2 2

𝑎3
= (𝑥 + 𝑦) .[ 𝑥 - 𝑧 + 0 + 𝑦]
8

𝑎3
= [ 1 + 0+0+0+01]
8

𝑎3
= . (2)
8

𝑎3
=
4

The primitive translation vector of reciprocal lattice vector is given by

𝑏` × 𝑐`
𝑎∗ =
𝑎`. 𝑏` × 𝑐`
𝑎 𝑎
[ (𝑦 +𝑧 ) × (𝑧 +𝑥 )]
2 2
= 𝑎3
4
 4 𝑎2
= 𝑎3 × [ 𝑥 - 𝑧 + 0 + 𝑦]
4

1
= [𝑥 + 𝑦 − 𝑧]
𝑎

Similarly
1 1
b* = [-𝑥 + 𝑦 + 𝑧] and c* = [𝑥 - 𝑦 + 𝑧]
𝑎 𝑎

These are the primitive translation vectors of bcc. Hence bcc lattice is a reciprocal lattice of fcc
lattice.

Brillouin zone:

Brillouin zone is the primitive cell of reciprocal lattice. It is the smallest volume in reciprocal
lattice bounded by planes normal to each of reciprocal lattice vectors at its mid point. The whole
reciprocal space may be covered without overlap with copies of such a Brillouin Zone. The
concept of Brillouin zone is particularly important in the consideration of the electronic structure
of solids.

The first Brillouin zone is the smallest volume entirely enclosed by planes that are the
perpendicular bisectors of the reciprocal lattice vectors drawn from the origin. There are also
second, third, etc., As a result, the first Brillouin zone is often called simply the Brillouin zone.
The region in k-space (here an imaginary plane whose rectangular coordinates are kx and ky) that
low-k electrons can occupy without being diffracted is called first Brillouin Zone