CRYSTAL

STRUCTURE
 CRYSTAL STRUCTURE
 INTRODUCTION

 LATTICES

 CRYSTAL STRUCTURES

 DENSITIES AND PACKING FACTORS

 MILLER INDICES
 LATTICES
 DEFINITION

 2D LATTICES

 SPACE LATTICES

 BRAVAIS LATTICES

 UNIT CELLS
 The Crystalline State
 Solids can exist in two forms Such as
crystalline and non-crystalline.

 If the periodicity of atoms are repeated

for a much greater distance than the
bond length in a solid then it is called
crystalline otherwise called non-
crystalline.
 CRYSTAL STRUCTURE

Grain

Grain boundary

POLYCRYSTALLINE MICROSTRUCTURE
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 THE LATTICE

 The lattice can be defined as an

indefinitely extended arrangement of
points each of which is surrounded by an
identical grouping of neighboring points.

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 2D Lattices

(square) (Rectangle)
a = b, θ = 90° a ≠ b, θ = 90°

(parallelogram)
a = b, θ ≠ 90°, θ = 60°
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 LATTICES
THE SPACE LATTICE

 If the lattice ( periodic arrangement of

points) is in three dimensional (3D) space
then it is called space lattice.

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 LATTICES
BRAVAIS LATTICES

 There are only fourteen

distinguishable ways of arranging
points in three dimensional space.

 These 14 space lattices are known as

Bravais lattices.
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 LATTICES
UNIT CELLS

 Unit Cell is the smallest unit which,

when repeated in space indefinitely, will
generate the Bravais lattice.
 LATTICES

P I F
cubic (unit cell)
a=b=c
α=β=γ=90°
 LATTICES

P I
Tetragonal (unit cell)
a=b≠c
α=β=γ=90°
LATTICES

Orthorhombic (unit cell)

a≠b≠c
α=β=γ=90°
 LATTICES

Rombohedral (triognal) (unit cell)

a=b=c
α=β=γ ≠ 90°
LATTICES

Hexagonal (unit cell)

a=b≠c
α=β= =90° γ=120°
LATTICES

Monoclinic (unit cell)

a≠b≠c
α =β =90° ≠ γ
LATTICES

Triclinic (unit cell)

a≠b≠c
α ≠ β ≠ γ ≠ 90°
 LATTICES
Crystal Lattice Bravais lattice Total
System parameters
Cubic a=b=c P, I, F 3
α=β=γ=90° P- Primitive
Tetragonal a=b≠c P, I 2
α=β=γ=90° I-Body Centered
Orthorhombic a ≠ b ≠ c P, C, I, F 4
α=β=γ=90° F- Face centered
C-Base Centered
 LATTICES
Rhombohedral a = b = c P 1
α=β=γ ≠ 90°
Hexagonal a=b≠c P 1
α=β= =90°
γ=120°
Monoclinic a≠b≠c P, C 2
α =β =90° ≠ γ
Triclinic a≠b≠c P 1
α ≠ β ≠ γ ≠ 90°

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 Crystal structure

Space lattice + Basis Crystal

Structure
The basis is the group of atoms
located on a lattice point.
 Crystal structure

Lattice + Basis = Crystal Structure

 Crystal structure
Monoatomic Crystal Structure

 In simple crystals ( like metals ) the basis

consists of one atom per lattice point.

 These crystals are called monoatomic

crystals.
 Crystal structure

 In case of monoatomic crystals the

adjective is often omitted.

 i.e., a BCC crystal means monoatomic

BCC crystal unless and otherwise it is
stated.
 Crystal structure
Some Important Crystal Structures

 Body Centered Cubic (BCC)

 Face Centered Cubic (FCC)

 Hexagonal Closed Pack (HCP)

 BCC Crystal structure

E.G: Cr, Fe, Mo, V

BCC Structure
BCC Crystal structure

BCC Unit cell

BCC unit Cellbeing repeated
being repeated
in space
 BCC Crystal structure

 Total no of atoms per unit cell in BCC

structure is { [8 × (⅛)] + ( 1 ×1 )} = 2

 And the coordination number is = 8

 BCC Crystal structure
 The relation between the atomic radius
and the lattice parameter for BCC is ao =
4r/√3

r
r

ao√3/2

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 FCC Crystal structure

E.G: Al, Ca, Cu, Ag, Pb, Ag, Pt

FCC Structure
FCC Crystal structure

FCC Unit Cell is being

repeated in space
 FCC Crystal structure

 Total no of atoms per unit cell in FCC

structure is { [8 × (⅛)] + ( 6 ×(½) )} = 4.

 Coordination number is = 12

 Stacking sequence is ABCABCABC…..

 FCC Crystal structure
The relation between
the atomic radius and
the lattice parameter
for FCC crystals is ao =
4r/√2. r

ao√2/2

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 HCP Crystal structure

E.G: Zn, Mg, Zr, Ti, Co

Hexagonal Structure
HCP Crystal structure

FCC Unit Cell is being

repeated in space
 HCP Crystal structure

 The relation between the atomic radius

and the lattice parameter for HCP crystals
is c = (4/√6)ao =1.633ao = 3.266r. And for
ideal crystals c/a =1.663

 Total no of atoms per unit cell is { [12 ×

(1/6)] + [ 2 ×(½) ] + (3 × 1)} = 6.
 HCP Crystal structure

 The coordination number is = 12

 Stacking sequence is ABABAB…..

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 Stacking sequences

A-B-A-B-A-B….. A-B-C-A-B-C-A-B….

Stacking sequences of HCP and CCP(FCC)

FCC
 Stacking sequences

Stacking sequences of HCP structure

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DENSITIES AND PACKING FACTORS

 LINEAR DENSITY

 PLANAR DENSITY

 VOLUMETRIC DENSITY

 ATOMIC PACKING FACTOR

 Linear density
 The linear density (ρL) is the no. of
equivalent lattice points per unit length
along the direction.

No. of atoms along direction

within one unit cell
i.e, ρL =
Length of the line contained
within one unit cell
 Linear density

Density along [110] in FCC

 Linear density
2 atoms
i.e, ρL along [110] in FCC =
4r

• Therefore, linear density along [110] in

FCC is 1/2r.

• Also [110] is the Close packed direction

in FCC.
 Linear density

Density along [111] in BCC

 Linear density
2 atoms
i.e, ρL along [111] in BCC =
4r

• Therefore, linear density along [111] in

BCC is 1/2r.

• [111] is the Close packed direction in

BCC.
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 Planar density
 Planar density (ρP) is the number of
atoms per unit area on a plane of
interest.

No. of atoms on a plane

within one unit cell
i.e, ρP =
Area of the plane contained
within one unit cell
 Planar density

Density along (110) in FCC

 Planar density
2 face centered atoms X 1/2
+ 4 corner atoms X 1/4
i.e, ρP =
82r2

• Therefore, planar density on the (110)

plane of FCC crystal is 1/(42 r2).
 Planar density

Density along (111) in FCC

 Planar density
3 face centered atoms X 1/2
+ 3 corner atoms X 1/6
i.e, ρP =
43r2

• Therefore, planar density on the (111)

plane (close packed plane) of FCC
crystal is 1/(23 r2).
CLOSED PACKED DIRECTIONS AND PLANES

Crystal Close- Highest- Are the highest

structure packed density density planes
directions planes closed packed?
BCC <111> {110} No

FCC <110> {111} Yes

HCP a basal Yes

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 Volumetric density
 Volumetric density (ρv) is the number of
atoms per unit volume.

No. of atoms which is present

i.e, ρv = within one unit cell
Volume of the unit cell

 The volumetric density ( v ) for both

FCC and HCP crystal is 1/(42 r3).
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 Packing factors
 The ratio of the volume occupied by the
atoms to the total available volume is defined
to be the atomic packing fraction (APF)

APF = Volume of atoms in the unit cell

Volume of the unit cell
 Packing factors

= No. of atoms in cell × Volume of an atom

Volume of the unit cell

APF = ρv[(4/3) π r3]

 APF (SC) =0.52, APF(BCC)= 0.68,

APF(FCC) = APF(HCP)= 0.74

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 Miller Indices
Definition

These are the notations which are

used to describe specific points,
directions and planes in a crystal
lattice.
 Miller Indices

 Coordinates of points

 Indices of directions

 Indices of planes
 Miller Indices
Coordinates of points

 The Cartesian coordinate system is used

to define points within the lattice.

 The points are written in the form h, k, l,

where the three indices are corresponds to
fractions of lattice parameters a, b and c.
 Miller Indices
z Position Coordinate
C F
O 0, 0, 0 (origin)
D A 1, 0, 0
G B 0, 1, 0
C 0, 0, 1
D 1, 1, 1
B E 1, 1, 0
O y
F 0, 1, 1
G 1, 0, 1
x A E
H ½, 1, ½

Coordinates of Points
 Miller Indices

The coordinates of the Locating the point

face centers ¼, ¾, ¼
Coordinates of Points
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 Miller Indices
Indices of directions

1. Determine the coordinates of two points

that lie in the direction of interest – h1, k1,
l1 and h2, k2, l2 . The calculation is
simplified if the second point is the
origin.

2. Subtract the coordinates of the second

point from those of the first point: h’= h1 -
h2 ; k’= k1 - k2 ; l’= l1 - l2
 Miller Indices
3. Clear fraction from the differences h’,
k’, l’ to give the indices, the lowest
integer value.

4. Write the indices in square brackets without

commas [ h k l ]

5. Negative integer values are indicated by

placing a bar over the integer. E.g [ h k l ].
 Miller Indices

Miller indices for naming directions

 Miller Indices

 Families of directions

 Angle between the directions

 Miller Indices
 If the properties of a crystal are measured
in two different directions and found to be
identical, then those directions are
equivalent.
 These directions are called families of
directions.
 These are denoted by angle brackets, i.e.
<h k l>
 For example the directions [100], [010], [001],…
are equal. It is denoted as < 100 >
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 Miller Indices
 The angles between the directions are
calculated as follows.
If A = ui + vj + wk and B = u’i + v’j + w’k
then A.B = |A||B| Cosθ

 The angle between the two directions is θ.

i.e. Θ = cos-1{( uu’ + vv’ + ww’ ) / [ u2 +
v2 + w2)½ (u’2+v’2+w’2)½]}
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 Miller Indices
Indices of plane

1. Identify the coordinate intercepts of the

plane, i.e. the coordinates at which the
plane intersects the x, y and z axis. ( If
the plane is parallel to one of the axes
the intercept is taken as infinity . If the
plane passes through the origin consider
an equivalent plane in an adjacent unit
cell or change the location of the origin)
 Miller Indices

2. Take the reciprocal of the intercepts.

3. Clear fractions, but do not reduce to

lowest integers.

4. Cite planes in parentheses, ( h k l ),

again placing bars over negative indices.
Miller Indices

Example Planes
 Miller Indices
z Plane Intercepts Indices
Plane A
A ∞, ∞, 1 (0 0 1)
Plane B B 1, 1, 1 (1 1 1)
C 1, 1, ∞ (1 1 0)
y
D ∞, ∞, -1 (0 0 1 )
x Plane C E 1, ∞, ½ (1 0 2)
F ½, ½, 1 (2 2 1)
Plane D
Example planes
 Miller Indices

Plane Intercepts Indices

Plane F
z
E 1, ∞, ½ (1 0 2)
F ½, ½, 1 (2 2 1)
Plane E

x
Example planes
 Miller Indices

Plane A is (0 1 1) plane & Plane B is ( 1 1 2) plane

 Miller Indices
Families of planes

 Families of planes are expressed in braces, {

h k l }. All planes in a family are equivalent
in that they contain exactly same
arrangement of atoms. E.g. the members
of {1 0 0} are (1 0 0), (0 1 0), (0 0 1), ( 1 0
0) , (0 1 0), and (0 0 1) .
 Miller Indices
Some important features
 Planes and negatives of planes are
equivalent. The negatives in directions are
not equivalent but rather point in opposite
directions.
 Planes are not necessarily equivalent to
their multiples. Directions are invariant to
multiples.
 In cubic crystals, a plane and the direction
with the same indices are orthogonal.
 Complex structures

CRYSTALS WITH MORE THAN ONE

ATOM PER LATTIC POINT
Complex structures

SC lattice
Complex structures

FCC lattice
Complex structures

FCC lattice
Complex structures

NaCl Unit Cell is being

repeated in space