Crystal Structure - II

Atomic bonding in Solids

The atomic radii of K+ and Br- ions are 0.138 and 0.196 nm, respectively.
(a) Calculate the force of attraction between these two ions at
their equilibrium interionic separation (i.e., when the ions just touch one another).
(b) What is the force of repulsion at this same separation distance?

(a)

(b)

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 Crystalline Solid
• Materials which exhibit long range regular
arrangement of atoms.

• The atoms are represented as ‘hard spheres’ of

which the nearest ones touch each other.

• Unit Cell (Crystal System) → Lattice → Atomic

positions constitute a material microstructure.

• What is a Unit Cell? – A repeated unit which can

be translated (and rotated?) to generate a regular
arrangement of atoms.

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 Crystal Structures in Metals

Crystal = Lattice + Motif

• First of all, what is a lattice?
– A pattern of points in space. Examples: Dots
or Grid for making Rangoli.

Motif or Basis:
an entity (typically an atom or a group of
atoms) associated with each lattice point

Lattice  the underlying periodicity of the crystal

Motif  Entity associated with each lattice point

Lattice  how to repeat

Motif  what to repeat
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 Crystal Systems

• unit cell configurations and/or atomic arrangements

• The unit cell geometry is completely defined in terms

of six parameters.

• the three edge lengths a, b, and c

• three interaxial angles α, β, and γ

• seven different possible combinations of a, b, and c,

and α, β, and γ, each of which represents a distinct
crystal system

there are minimal restrictions as to the number and

position of nearest-neighbor atoms; this leads to
relatively large numbers of nearest neighbors and dense
atomic packing for most metallic crystal structures.

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Crystal Systems – Based on Unit Cell Geometry

• Based on Unit Cell Geometry there are SEVEN crystal systems.

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 Crystal Systems – Based on Unit Cell Geometry

• Based on Unit Cell Geometry there are SEVEN crystal systems.

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Crystal Systems – Based on Unit Cell Geometry

• Based on Unit Cell Geometry there are SEVEN crystal systems.

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Crystal Systems – Based on Unit Cell Geometry

• Based on Unit Cell Geometry there are SEVEN crystal systems.

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 Crystal Structures in Metals

• A geometrical construct for the sake of understanding material microstructure.

 Simple Cubic Structure

 Body Centered (BCC)

 Face Centered (FCC)

 Hexagonal Close – Packed (HCP)

Two important characteristics of a crystal structure are

• Coordination number number of atoms immediately surrounding a central

atom in a crystal.

• Atomic packing factor (APF)

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 Simple Cubic Crystal Structure
In the simple cubic structure there is only one lattice point
at each corner of the cube-shaped unit cell.

Each atom at a lattice point is then shared equally

between eight adjacent cubes, and the unit cell
therefore contains in total one atom

• Co – ordination number: 6
• Relation between lattice parameter and atomic radius: a = 2R
• Atomic Packing Factor: Ratio of volume of the atoms to volume of unit cell = 0.52
• relatively inefficient arrangement, and only one metal (polonium, Po) crystallizes
in a simple cubic
• Other elements having SC Structure F, O
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 Body–Centered Cubic Crystal Structure
• Co – ordination number: 8

• Relation between lattice parameter and atomic radius: a = 4R/√3

• Atomic Packing Factor: Ratio of volume of the atoms to volume of unit cell
= 0.68

• Translating the cube such that one of the corners coincide with the body
centered atom will not alter the crystal structure

• Cr, Fe, Nb, K, W, V

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 Face–Centered Cubic Crystal Structure
• Co – ordination number: 12

• Relation between lattice parameter and atomic radius: a = 2√2 R

• Atomic Packing Factor: Ratio of volume of the atoms to volume of unit cell
= 0.74

• The corner atoms and face centered atoms are equivalent. One can move the
lattice such that face centered become corner and the corner become face
centered.

• Al, Ar, Pb, Ni, Pd, Pt, Ge

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 Hexagonal Close–Packed Crystal Structure
• Co – ordination number: 12

• Relation between lattice parameter and atomic radius: a = 2R. Additional lattice
parameter c = 1.633a for closest packing

• Atomic Packing Factor: Ratio of volume of the atoms to volume of unit cell = 0.74

• Be, Cd, Co, Ti, Zn

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 Density Computations
The relationship between the crystal structure and
theoretical density is given by

n number of atoms associated with each unit cell

A atomic weight
VC volume of the unit cell
NA Avogadro’s number (6.022x1023 atoms/mol)

Example: Copper has an atomic radius of 0.128 nm, an FCC crystal structure, and an
atomic weight of 63.5 g/mol. Compute its theoretical density and compare the answer
with its measured density.

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