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Structure and imperfections in crystals: crystal structure crystal geometry,

structure of solids, methods of determining structures. Imperfections in crystalsTypes of imperfections. Point imperfection, diffusion in solids- self diffusion ficks
law, self diffusion. applications of diffusion.

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Crystal Structure
Why do you study the structure of crystalline solids?
Crystalline Solids
Non crystalline solids or Amorphous crystals
Polycrystalline Solid
Fundamental terms of crystallography
Types of crystals
Bravais Lattices
Crystal structure of material
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Crystal Structure
Crystallography deals with the study of all possible types of crystals and determination
of the actual structure of the crystalline solids by X-Ray Diffraction method, Neutron
beams or Electron beams etc.
In all the materials, the atoms or molecules or ions are arranged in three dimensional
The atomic arrangements in crystals is termed as crystal structure
The solid are classified into two categories based on the arrangement of atoms or
molecules in the solid.
Crystalline solids
Amorphous solids (Non-metallic Crystals)

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Why do you study the structure of crystalline solids?

The properties of some materials are directly related to their crystal structures.

For example. Pure and undeformed magnesium and beryllium having one crystal


These are much more brittle i.e. fracture at lower degrees of deformation than that of gold
and silver (having another crystal structure)

Significant property differences exist between crystalline and noncrystalline materials

having same composition.

For example, non crystalline ceramics and polymers normally are optically transparent;

the same materials in crystalline (or semi crystalline) form tend to be opaque or at best

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Crystalline Solids
The solids in which the atoms are arranged in some regular manner in all three directions

crystals are called crystalline solids

The crystalline solids have different periodic arrangement in all the three directions and


physical properties are vary with directions are called anisotropic substances.
The structure may be made up of metallic crystals or non metallic crystals.
The metallic crystals are mainly used in engineering application because of their strength,
conductivity and reflection
Eg. Copper, silver, aluminium and tungsten etc.

crystalline SiO2


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Non crystalline solids or Amorphous crystals

The atoms or molecules are arranged in irregular manner in all directions are called

amorphous crystals or non crystalline solids.

Amorphous solids have irregular structure and have same physical properties in all

directions are called isotropic substances. Such materials have no specific electrical
property, but have only plasticity

Eg. Glass, plastics and rubber

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Polycrystalline Solid

Polycrystal is a material made up of an aggregate of many small single crystals (also

called crystallites or grains).

The grains are usually 100 nm - 100 microns in diameter. Polycrystals with grains that are
<10 nm in diameter are called nanocrystalline

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Pyrite form

Fundamental terms of crystallography


A lattice is a regular and periodic arrangement of points in three dimensions.

It can be expressed in another way.

In an arrangement of points, if the surrounding environment looks like same when

the arrangement viewed from the different lattice points, then that arrangement is

said to be lattice.
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To construct the crystal structure, some basic arrangement is to be fixed at each and every
lattice point.

The basic arrangement is said to be basis or motif

Crystal structure
A crystal structure is obtained by arranging the basis in each and every lattice point. It can
be written as
Crystal structure



This is used to explain the formation of crystal structure

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Unit cell
Unit cell is defined as a fundamental building block of a crystal structure
Its geometry and atomic positions define the crystal structure.

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Let a, b, c are the length along the axes x,y,z in cubic

cell is called primitives

Interaxial angles or interfacial angles

In the crystal, the angles between x, y and z axes are called interfacial angles it is

represented by , and

Lattice parameter

To represent a unit cell, the interfacial angles and intercept in axes are important.

These parameters are called lattice parameters

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Primitive cell

It is the smallest unit cell in volume constructed by primitives. It consists of only one full


If a unit cell consists of more than one atom, then it is not primitive cell

A simple cubic cell is said to be primitive cell, where as a body centered cubic unit cell is

not a primitive cell

Primitive Cell:


Smallest building block

the crystal structure.

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Repetition of the primitive cell

crystal structure


Important Note:
Lattice points are a purely mathematical concept,
whereas atoms are physical objects.
Lattice Points do not necessarily lie at the center of atoms.
For example, the only element exhibiting Simple Cubic structure is Po (Polonium).
In Figure (a) is the 3-D periodic arrangement of Po atoms, and
Figure (b) is the corresponding space lattice.
In this case, atoms lie at the same point as the space lattice.

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Types of crystals
Crystallographers have classified crystalline substances into systems and classes

to the external symmetry of individual well-informed crystals.

There is a total of 230 possible crystal forms or space groups.

On the basis of their symmetry, these forms may be grouped into 32 crystal classes or
point groups.
These 32 crystal classes are grouped into seven crystal system on the basis of the unit
These are classified in terms of length of unit cells and the angle of inclination between
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Possible Crystal Classes

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Possible Crystal Classes

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Bravais Lattices
In 1948,bravais showed that there are 14 Bravais lattices in three-dimensional space .
These are obtained by combining one of the seven lattice systems (or axial systems) with
one of the seven lattice types (or lattice centerings).
In general, the lattice systems can be characterized by their shapes according to the
relative lengths of the cell edges (a, b, c) and the angles between them (, , ).
The lattice types identify the locations of the lattice points in the unit cell as follows:
Primitive (P): lattice points on the cell corners only (sometimes called simple)
Body-Centered (I): lattice points on the cell corners with one additional point at the center
of the cell
Face-Centered (F): lattice points on the cell corners with one additional point at the center
of each of the faces of the cell
Base-Centered (A, B, or C): lattice points on the cell corners with one additional point at
the center of each face of one pair of parallel faces of the cell (sometimes called end-centered)
Rhombohedral (R): lattice points on the cell corners only where a = b = c and = =
90 (special case for the rhombohedral lattice system)
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Crystal structure of material

Some of the important parameters which are used to describe the crystal structure of
Atomic radius
Coordination number
Density of packing
Atomic Radius
It is the half the distance between the any two successive atoms.
For example cubic system,

= a/2

where a is the interatomic distance

Coordination Number
It is the number of nearest neighboring atoms to a particular atom.
e.g.. Simple cubic unit cell, the coordination number is 6
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Density of Packing
It is the ratio between the total volume occupied by the atoms or molecules in a unit cell
and the volume of unit cell. i.e.

Density of packing =

Total volume occupied by atoms in a unit cell

------------------------------------------------------Volume of the unit cell

Density of packing =

Number of atoms present in a unit cell x volume of one atom

------------------------------------------------------------------------Volume of the unit cell

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Crystal symmetry
The atom or ions in a natural crystal are arranged in a regular and periodic manner in
three dimensions.
The property, which makes the unit cells of the crystals are indistinguishable between
their original position and the new position obtained after performing any one or
more operations like rotation, reflection etc. is known as symmetry.
Three different types of symmetry
Axis symmetry
Plane symmetry
Centre of symmetry

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Axis of symmetry
A unit cell is said to possess axis of symmetry if its new position, obtained after
performing a symmetrical operation like rotation, reflection, remains invariant from


initial position.
In general, the unit cell of a crystal is said to posses n-fold axis of symmetry, if it

invariant from initial position and the new position obtained after performing

rotation through (360 / n )0 .

Five different types of axis of symmetry
One-fold axis of symmetry or identity
Two-fold axis of symmetry or diad axis
Three-fold axis of symmetry or triad axis
Four-fold axis of symmetry or tetrad axis
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Six-fold axis of symmetry or hexad axis


Plane of symmetry
The symmetrical operations, like mirror image or reflection, performed in a unit cell

taking a plane, is known as plane of symmetry.

A cubic unit cell has nine planes of symmetries
Others are three direct planes and six diagonal plane

Centre of symmetry
It is a symmetrical operation performed by taking a centre point.
If a line is drawn through the centre of a unit cell, it will pass through the centre of the
opposite faces and the line is at equidistance from the edges of the unit cell.
A unit cell has only one centre of symmetry.
The total number of symmetries present in a cubic unit cell is 23
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Counting Lattice Points/Atoms in 2D Lattices

Unit cell is Primitive (1 lattice point) but contains TWO atoms in the Motif
Atoms at the corner of the 2D unit cell contribute only 1/4 to unit cell count
Atoms at the edge of the 2D unit cell contribute only 1/2 to unit cell count
Atoms within the 2D unit cell contribute 1 (i.e. uniquely) to that unit cell

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Counting Atoms in 3D Cells

Atoms in different positions in a cell are shared by differing numbers of unit cells Vertex
atom shared by 8 cells 1/8 atom per cell
Edge atom shared by 4 cells 1/4 atom per cell
Face atom shared by 2 cells 1/2 atom per cell
Body unique to 1 cell 1 atom per cell

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