Chapter 1 :

CRYSTAL
STRUCTURES

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1.1 Basic Definitions
1.2 Bravais Lattices
1.3 Miller Indices

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Introduction

1. Nature exhibits itself in basic forms – solids, liquids,

gases and plasma.

2. Solids are a unique and interesting branch of all

forms – amorphous and crystalline based on the
order of the arrangement of atoms.

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3. This chapter is dedicated to crystalline solids. In
crystallography, a crystal structure is a unique
arrangement of atoms, ions or molecules in a
crystalline liquid or solid.

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CRYSTALLOGRAPHY

-is the experimental science of the arrangement of atoms in

solids.

- A crystal is any solid material in which the component

atoms are arranged in a definite patter and whose
surface regularity reflects its internal symmetry.

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Periodicity in Crystalline Solids
Periodicity – the repetitive nature of anything under
consideration. In crystalline solids, the periodicity is to do
with the repetitive nature of the basis that constitutes the
solid.

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Crystal structure = Lattice + Basis

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A unit cell – is the repeated motif which is the elementary
building block of the periodic structure / is a region of
space such that when many identical units are stacked
together it tiles (completely fills) all of space and
reconstructs the full structure.
Basis – the description of objects in the unit cell with
respect to the reference lattice point in the unit cell.

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A primitive unit cell – is a unit cell containing exactly one
lattice point/is a unit cell containing exactly one lattice point

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Shown below is the honeycomb. The honeycomb is NOT a
lattice. Why?

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Figure : Some unit cells for the triangular lattice

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Figure : The Wigner-Seitz construction for a lattice in
2D. Construction for a lattice gives a primitive unit cell.

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A Wigner-Seitz cell is a specific type of primitive unit
cell. In real space, it is primarily a mathematical
construct. In momentum space, it defines the
Brillouin zone.

Wigner Seitz cell is constructed by a specific

procedure:
a) Draw a line from one lattice point to all its near

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neighbors
b) Draw the perpendicular bisector for each of these
lines

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1. The origin and the 3 mutually perpendicular directions –
x,y and z.
2. The distance between the successive atomic positions
along these 3 directions – a, b and c (lattice
parameters)
3. Lattice parameters are in Angstroms A (1 AU = 0.529 A)
4. The angle between them - 𝛂, 𝛃, 𝛄 9
Bravais Lattice (BL)
The number of lattices that can fill two/three dimensional
space without any gaps or with limited overlaps with
periodically repeating units are called Bravais Lattice,
There are 5 (2D) and 14 (3D) BL.

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Bravais Lattice consists of all points with position vector :

- any three non-coplanar vectors

SPACE GROUP

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The Space Group of a Crystal describes the symmetry of that
crystal, and as such it describes an important aspect of that
crystal's internal structure.
A Space Group includes two main types of symmetries:
(I) The Translational Symmetries, and
(II) The Point Symmetries 13
The Crystal System 14

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1. CUBIC (ISOMETRIC)
The three crystallographic axes are all equal in length
and intersect at right angles to each other. In general
this system involves 6 classes of symmetries and 15
crystal forms

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2. TETRAGONAL SYSTEM
Three axes, all at right angles, two of which are equal in
length (a and b) and one (c) which is different in length
(shorter or longer). A tetragonal prism is one of the 9
forms in this crystallographic system with 7 classes of
symmetry. Note: If c was equal in length to a or b, then
we would be in the cubic system!

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 3. HEXAGONAL SYSTEM
HAS Four axes! Three of the axes fall in the same plane and
intersect at the axial cross at 120° .
These 3 axes, labeled a1, a2, and a3, are the same length.
The fourth axis, c, may be longer or shorter than the ‘a’ axes set.
The c axis also passes through the intersection of the a axes
set at right angle to the plane formed by the a set.

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 4. ORTHOROMBIC SYSTEM
Three axes, all at right angles, all three
have different length.

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If any axis was of equal length to any
other, then we would be in the tetragonal
system!

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 5. MONOCLINIC System
Three axes, all unequal in length,
two of which (a and c) intersect at an
oblique angle
(not 90 degrees), the third axis (b) is
perpendicular to the other two axes.

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If a and c crossed at 90 degrees, then
we would be in the orthorhombic
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system!
 6. TRICLINIC System
The three axes are all unequal in length and intersect at three
different angles (any angle but 90 degrees). If any two axes
crossed at 90 degrees, then we would be describing a
monoclinic crystal!

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7. TRIGONAL

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 1.2 BRAVAIS LATTICE
• By means of unit cells we managed to reduce
all possible crystal structures to a relatively
small numbers of basic unit cell geometries.
• Now let us consider the issue how atoms
(viewed as hard spheres ) can be stacked
together within a given unit cell.

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A lattice is a set of regular and periodic geometrical points in
space.

A basis is a collection of atoms or molecules at a lattice point.

A crystal is a collection of atoms or molecules (basises)

arranged at all the lattice points

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 1.3 Miller Indices (hkl)
The orientation of a crystal plane is determined by three points in the
plane. If each point lay on the different crystal axis, the plane could be
specified by giving the coordinates of the points in terms of lattice
constants : a1,a2,a3
a)Find the intercept on the axes in terms of the lattice constants a1,a2,a3
b)The axes may be those of primitive or nonprimitive cell
c)Take the reciprocal of these numbers and then reduce to three
integers having the same ratio, usually the smallest three integers.

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The result, enclosed in designation of (hkl), called the index of the
plane / miller indices.

Primitive cell is
a minimum-
volume cell 25
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The area of the unit cell made using ā` and ƃ` is four
times greater than that of the unit cell constructed with ā
and ƃ;

Lattice vectors ā and ƃ are primitive and define a 26

primitive unit cell. Lattice vectors ā`and ƃ` are non-
primitive.
Miller Indices of Lattice Planes

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This plane intercepts the a, b, c
axes at 3a, 2b, 2c. The
reciprocals of these numbers
are . The smallest three
integers having the same ratio
are 2, 3, 3, and thus the Miller
indices of the plane are (233).

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a) If the plane cuts an axis at infinity, the corresponding
index will be zero.

b) If the intercept has a negative value, the corresponding

index is also negative. A minus sign is normally placed
above that index in the bracket

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Calculate the Miller indices for the following
plane:

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Example : Let the intercepts are x = 2a, y = 3/2b, z = c.
Determine its miller indices.

Ans : (3,4,6)

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Characterizing the lattice

Each lattice has translational symmetry - the atomic

arrangement looks the same when viewed from the lattice
point at r or from the lattice point at

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a1 , a2 , a3 - translation vectors (axes), where u1 , u2 , u3 are
arbitrary integers.

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 A simple cubic lattice

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Lattices in 3D
1.The simplest lattice in 3D is the simple cubic lattice/
cubic “P” or cubic-primitive lattice.
2.The primitive unit cell in this case can most conveniently
be taken to be a single cube-includes 1/8 of each of its
eight corners 35
3.More complicated than the simple cubic lattice are-
tetragonal and orthorhombic lattices
The Body-Centered Cubic (bcc) Lattice

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1. The bcc lattice is a simple cubic lattice – there is an
additional lattice point in the very center of the cube.
2. 8 lattice points : on the corners of the cell : 1/8 inside
of the conventional unit cell
3. 1 point in the center of the cell.
4. The conventional unit cell = 2 (8 x 1/8 + 1/center)
lattice points. 36
The Face-Centered Cubic (fcc) Lattice

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1. Fcc lattice is a simple cubic lattice where there is an
addition lattice point in the center of evergy face of
everry cube.
2. Known as cubic-F
3. There are 8 lattice points on the corners of the cell
(each of which is 1/8 inside the conventional unit cell)
4. 1 point in the center of each of the six faces (each of 37
which is ½ inside the cell)
5. The conventional unit cell contains 4 (8 x 1/8 + 6 x ½)
lattice points.

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Atomic packing Fraction (APF)

Atomic packing fraction mainly gives us an idea about the

arrangement of atoms/ions in solids. It will give the efficiency
with which the available space is being filled by atoms. Packing
fraction is defined as the ratio of volume of atoms occupying
the unit cell to the volume of unit cell.

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SIMPLE CUBIC
Consider a cube of side 'a' .Atoms of radius ‘r’ is placed at the
corner. So that length of cube a=2r.
Volume of atoms in unit cell

In a simple cubic structure, the atoms occupies at the eight

corners. An atom at the corner is equally shared by 8 unit cells.

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So the contribution of one atom to a unit cell is 1/8. Therefore
the no. of atoms per unit cell is (1/8)*8(corner atoms) =1.

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BODY CENTERED CUBE

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FACE CENTERED CUBE

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Consider the NaCl crystal structure shown in Figure. If
the lattice constant is a = 0.563 nm, what is the distance
from a sodium atom to the nearest chlorine?
What is the distance from a sodium atom to the nearest
other sodium atom?

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Polonium, Po

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JUNE 2016
A crystal structure is made up of a lattice and a basis. Define basis
and state the relationship between a crystal lattice and a basis. For
CsCl, state the Bravais lattice structure type and the basis atom(s).

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DEC 2016
Define a primitive unit cell in real lattice. Draw a Wigner Seitz cell of a
2D simple hexagonal lattice and state its shape. Also, state the main
difference between a Wigner Seitz cell and the 1st Brillouin zone.

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JUL 2017

State the difference between a Bravais and a non- Bravais

lattice. The RuAl structure is cubic with Ru atoms at corner
positions and Al atoms at the centre position respectively. If
the lattice structure is reported as Body Centred Cubic, what
type of lattice is this? Explain why? What is the shape of the
Weigner Seitz cell for RuAl? What type of cell is this?

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