1) Explain the basic concepts of crystal

structure.
2) Determine the relationship between
atomic radius (R) and lattice parameter
Lesson (a)
Objectives 3) Calculate Atomic Packing Factor (APF)
and Volume density (ρ)
4) Discuss stacking sequence
5) Miller indices
• Matter around us exists in different states: solids,
liquids, gases, plasma and the Bose Einstein
Condensate (BEC)

• The arrangement of particles in each type of matter

determines its physical properties.
Characteristic properties. General Characteristic of Solids

•They have a definite shape, ✓ They have strong

mass and volume. intermolecular forces and
•They are rigid and short inter nuclear distance
incompressible. due to close packing of
•They have high density. constituent particles.
✓ Their constituent particles
don’t possess translator
motion but can oscillate only
around their mean position
 • In most solids, the atoms,
The general ions, or molecules are
properties of packed tightly together.
solids reflect the • Solids are dense and not
orderly easy to compress.
arrangement of
• Because the particles in
their particles and solids tend to vibrate about
the fixed fixed points, solids do not
locations of their flow.
particles.
Copyright © Pearson Education, Inc., or its affiliates. All Rights
Reserved.
The solids are classified into two main types
• Crystalline Solids - All solid metals, nonmetals and compounds
come in this category.
• Amorphous Solids - Rubber, glass, pitch, polymers of high
molecular mass, quartz glass, etc., are the examples of it.
 Crystalline Solids
These are the substances
whose constituent particles
possess a regular orderly
NaCl
arrangement. They are
considered as true solids.

quartz sugar
diamond
Structure of NaCl
Crystallography

• is the experimental science of the arrangement of

atoms in solids. It originates from the Greek words
crystallon, which means “cold drop / frozen drop”
referring to all solids with some degree of
transparency, and grapho, which means “write”.
 • is any solid material which is made
Crystal of an array of atoms, ions, or
molecules packed together in a
regular pattern, and whose surface
regularity reflects its internal
symmetry.
Unit Cell

• A unit cell is the smallest

portion of a crystal lattice
that is repeated through
space without rotation and
without gaps or overlaps.
 When a unit cell is
repeatedly translated
to fill all space, the
vertices of all the unit
cells in the filled space
constitute a lattice. A
lattice is an infinite
array of regularly-
spaced points. The
absolute positions of
Not all lattice points need coincide with unit the points of a lattice,
cell vertices. Primitive unit cells use every and hence the unit
lattice point as a unit cell vertex. Non- cell, are arbitrary with
respect to a pattern.
primitive unit cells, however, contain extra
lattice points not at the corners.
Lattice and Unit Cell Parameters

The parameters of the unit cell are the

following:

• Lengths along the three edges -- a,

b, and c
• Angles α, β, and γ between the pairs
of edges:
- angle α between edges b and c
- angle β between edges a and c
- angle γ between edges a and b
Lattice System

• In crystallography, the Bravais lattice concept of

an infinite array of discrete points is expanded
using the concept of a unit cell which includes the
space in between the discrete lattice points as
well as any atoms in that space.
• There are two main types of unit cells: primitive
unit cells and non-primitive unit cells. In three-
dimensional space, there are 14 Bravais lattices.
These are obtained by combining one of the
seven lattice systems with one of the centering
types. The centering types identify the locations
of the lattice points in the unit cell.
 Three Kinds of Cubic Unit Cell

Simple Cubic Body-Centered Face-Centered

In a simple cubic unit cell, In a body-centered cubic unit cell, In a face-centered cubic unit cell,
atoms or ions are arranged at the atoms or ions are at the there are atoms or ions at the corners
the corners of an imaginary corners and in the center of an and in the center of each face of an
cube. imaginary cube. imaginary cube.
Number of
Atoms in a
Cubic Unit
Cell
Seven Lattice Systems
 LATTICE PARAMETERS

System (shape) Lattice Parameters

Triclinic a ≠ b ≠ c, α ≠ β ≠ γ
Monoclinic a ≠ b ≠ c, α = γ = 90°, β ≠ 90°
Orthorhombic a ≠ b ≠ c, α = β = γ= 90°
Tetragonal a = b ≠ c, α = β = γ= 90°
Cubic a=b=c, α = β = γ = 90°
Rhombohedral a = b = c, α = β = γ ≠ 90°

Hexagonal a = b ≠ c, α = β = 90°, γ = 120°

Seven Lattice
Systems
Video
Crystal Properties
Coordination Number, Atomic Packing Factor,
Volume, Density
 • tend to be densely packed
• have several reasons for dense packing:
- Typically, only one element is present,
METALLIC so all atomic radii are the same.
CRYSTALS - Metallic bonding is not directional.
- Nearest neighbor distances tend to be
small in order to lower bond energy.
• have the simplest crystal structures.
SIMPLE CUBIC STRUCTURE (SC)
• Rare due to poor packing (only Po has this structure)
• Close-packed directions are cube edges.

• Coordination # = 6
(# nearest neighbors)
ATOMIC PACKING FACTOR

• APF for a simple cubic structure = 0.52

Adapted from Fig. 3.19,

Callister 6e. 5
BODY• Close
CENTERED CUBIC STRUCTURE
packed directions are cube diagonals.
(BCC)
--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
• Coordination # = 8

Adapted from Fig. 3.2,

Callister 6e.
2 atoms/unit cell: 1 center + 8 corners x 1/8
8
ATOMIC PACKING FACTOR: BCC
• APF for a body-centered cubic structure = 0.68

Unit cell contains:

1 + 8 x 1/8
= 2 atoms/unit cell
R
Adapted from a
Fig. 3.2,
Callister 6e.

9
FACE CENTERED CUBIC STRUCTURE (FCC)
• Close packed directions are face diagonals.
--Note: All atoms are identical; the face-centered atoms are shaded
differently only for ease of viewing.
• Coordination # = 12

4 atoms/unit cell: 6 face x 1/2 +

8 corners x 1/8
ATOMIC PACKING FACTOR: FCC
• APF for a body-centered cubic structure = 0.74

Unit cell contains:

6 x 1/2 + 8 x 1/8
= 4 atoms/unit cell
a
Adapted from
Fig. 3.1(a),
Callister 6e.

7
Primitive Unit Cell
THEORETICAL DENSITY, 

Example: Copper
Data from Table inside front cover of Callister (see next slide):
• crystal structure = FCC: 4 atoms/unit cell
• atomic weight = 63.55 g/mol (1 amu = 1 g/mol)
• atomic radius R = 0.128 nm (1 nm = 10 -7cm)

Result: theoretical Cu = 8.89 g/cm3

Compare to actual: Cu = 8.94 g/cm 3
11
Characteristics of Selected Elements at 20C
At. Weight Density Atomic radius
Element Symbol (amu) (g/cm3) (nm)
Aluminum Al 26.98 2.71 0.143
Argon Ar 39.95 ------ ------
Barium Ba 137.33 3.5 0.217
Beryllium Be 9.012 1.85 0.114
Boron B 10.81 2.34 ------ Adapted from
Table, "Charac-
Bromine Br 79.90 ------ ------ teristics of
Cadmium Cd 112.41 8.65 0.149 Selected
Calcium Ca 40.08 1.55 0.197 Elements",
inside front
Carbon C 12.011 2.25 0.071 cover,
Cesium Cs 132.91 1.87 0.265 Callister 6e.
Chlorine Cl 35.45 ------ ------
Chromium Cr 52.00 7.19 0.125
Cobalt Co 58.93 8.9 0.125
Copper Cu 63.55 8.94 0.128
Flourine F 19.00 ------ ------
Gallium Ga 69.72 5.90 0.122
Germanium Ge 72.59 5.32 0.122
Gold Au 196.97 19.32 0.144
Helium He 4.003 ------ ------
Hydrogen H 1.008 ------ ------ 12
Exercise 1:
A hypothetical metal has a face-centered cubic unit cell and a
density of 6.12 g/cm3. The molar mass of the metal is
143.2 g/mol. What is the atomic radius of this metal?
 FCC Stacking Sequence
• ABCABC... Stacking Sequence
• 2D Projection
B B
C
A
A sites B B B
C C
B sites B B
C sites

A
• FCC Unit Cell B
C

34
Hexagonal Close-Packed Structure (HCP)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection

A sites Top layer

c
B sites Middle layer

A sites Bottom layer

a

• Coordination # = 12 6 atoms/unit cell

ex: Cd, Mg, Ti, Zn

35
Packing of Solids
Miller Index
 MILLER INDICES
❖ are a symbolic vector representation for the orientation of an atomic place in
crystal lattice & are defined as the reciprocals of the fractional intercepts
which the plane makes with the crystallographic axes
❖ The coordinate system can indicate directions or planes, and are often
written as (hkl).

❖Some common examples of Miller Indices on a cube include [111], the body
diagonal; [110], the face diagonal; and (100), the face plane.
 Notation Summary
• (h,k,l) represents a point – note the exclusive use
of commas
• Negative numbers/directions are denoted with a bar on top of the
number

• [hkl] represents a direction

• <hkl> represents a family of directions
• (hkl) represents a plane
• {hkl} represents a family of planes
Miller Indices for Directions
• A vector r passing from the origin to a lattice
point can be written as:
r = r1 a + r2 b + r3 c
where, a, b, c → basic vectors and
miller indices → (r1r2r3)
• Fractions in (r1r2r3) are eliminated by multiplying all
components by their common denominator.
• [e.g. (1, ¾ ,½ ) will be expressed as (432)]
 Example (cont’d)

Miller Indices [42]

The index represents a set of all such parallel vectors

Miller Indices for Planes:
(i) Find the intercepts on the axes along the basis vector a, b, c in terms of the
lattice constants a,b and c. The axes may be those of a primitive or
nonprimitive cell. Let these intercepts be x, y, z. We form the fractional
𝑥 𝑦 𝑧
triplet 𝑎 , 𝑏 , 𝑐
(ii) Take the reciprocals of these numbers.
(iii)Reduce the numbers to three smallest integers by multiplying the numbers
with the same integral multipliers. This last set is enclosed in parentheses
(h k l), is called the index of the plane or Miller Indices.
 Let the intercepts are x = 2a, y = 3/2b, z – c.

𝑥𝑦𝑧
➢ We first form the set (𝑎 𝑏 𝑐 ) = (2, 3/2 1)

121
➢ Then invert it ( 2 3 1) and finally multiply by a common (factor) denominator.

➢ Which is 6, to obtain the miller indices (3 4 6).

Exercise: x = 2a, y = 3b, z = 6c (321)

 Miller Indices for Planes: Illustration
• Consider the plane in pink, which is one of an infinite number
of parallel plane each a consistent distance (“a”) away from
the origin (purple planes)
• The plane intersects the x-axis at point a.
• It runs parallel along y and z axes.
• Thus, this plane can be designated as (1,∞,∞)
• Likewise, the yellow plane can be designated as
(∞,1,∞)
• And the green plane can be written as (∞,∞,1)
• Miller Indices are the reciprocals of the parameters of each
crystal face. Thus:
• Pink Face
= (1/1, 1/∞, 1/∞) = (100)
• Green Face
= (1/∞, 1/∞, 1/1) = (001)
• Yellow Face
= (1/∞, 1/1, 1/∞) = (010)
Examples
What’s the Miller Index of this plane?
Examples (cont’d)
• The plane of interest cuts two of the crystallographic axes.
• Intercepts: (1,1, ∞) → (110)
Examples (cont’d)
• Miller
Index?
Examples (cont’d)
• Miller Index?
 Examples (cont’d)
• This plane cuts all three crystallographic axes.
• Intercepts = (1,1,1) → (111)
 Examples (cont’d)
• Miller Index? (Difficult one)
 Examples (cont’d)
• This plane cuts two of the reference axes, but not
equidimensionally.
• Intercepts: (½, 1, 0) → (210)
 Importance of Miller Indices

• In Materials Science it is important to have a notation

system for atomic planes since these planes influence
• Optical properties
• Reactivity
• Surface tension
• Dislocations
End of presentation…