Lattice Sites in Cubic Unit Cell

Crystal Structure 1
 Crystal Directions

 We choose one lattice point on the line as an

origin, say the point O. Choice of origin is
completely arbitrary, since every lattice point is
identical.
 Then we choose the lattice vector joining O to
any point on the line, say point T. This vector
can be written as;

R = n 1 a + n2 b + n3c

 To distinguish a lattice direction from a lattice Fig. Shows

point, the triple is enclosed in square brackets [111] direction
[ ...] is used.[n1n2n3]
 [n1n2n3] is the smallest integer of the same
relative ratios.

Crystal Structure 2
 Examples

210

X=1,Y=½,Z=0 X=½ ,Y=½,Z=1

[1 ½ 0] [2 1 0] [½ ½ 1] [1 1 2]

Crystal Structure 3
 Negative directions

 When we write the

Z direction
direction [n1n2n3] depend
on the origin, negative
directions can be written
as [n1n2 n3 ]
(origin) O
- X direction

- Y direction Y direction
 R = n1 a + n 2 b + n 3 c [n1n2 n3 ]

X direction
Direction must be - Z direction
smallest integers.
Crystal Structure 4
 Examples of crystal directions

X=1,Y=0,Z=0 X = -1 , Y = -1 , Z = 0
[1 0 0] [110]

Crystal Structure 5
 Crystal Planes

 Within a crystal lattice it is possible to identify sets of equally spaced

parallel planes. These are called lattice planes.
 In the figure density of lattice points on each plane of a set is the
same and all lattice points are contained on each set of planes.

The set of
planes in b b
2D lattice. a a

Crystal Structure 6
 Miller Indices

Miller Indices are a symbolic vector representation for the orientation of an

atomic plane in a crystal lattice and are defined as the reciprocals of the
fractional intercepts which the plane makes with the crystallographic axes.

To determine Miller indices of a plane, take the following steps;

1) Determine the intercepts of the plane along each of the three

crystallographic directions

2) Take the reciprocals of the intercepts

3) If fractions result, multiply each by the denominator of the smallest fraction

Crystal Structure 7
 Example-1

Axis X Y Z
Intercept
points 1 ∞ ∞
Reciprocals 1/1 1/ ∞ 1/ ∞
Smallest
Ratio 1 0 0

Miller İndices (100)

(1,0,0)

Crystal Structure 8
 Example-2

Axis X Y Z
Intercept
points 1 1 ∞
Reciprocals 1/1 1/ 1 1/ ∞
Smallest
Ratio 1 1 0
(0,1,0)
Miller İndices (110)
(1,0,0)

Crystal Structure 9
Example-3

Axis X Y Z
(0,0,1) Intercept
points 1 1 1
Reciprocals 1/1 1/ 1 1/ 1
Smallest
(0,1,0) Ratio 1 1 1

(1,0,0) Miller İndices (111)

Crystal Structure 10
Example-4

Axis X Y Z
Intercept
points 1/2 1 ∞
Reciprocals 1/(½) 1/ 1 1/ ∞
Smallest
(0,1,0) Ratio 2 1 0
(1/2, 0, 0)
Miller İndices (210)

Crystal Structure 11
Example-5

Axis a b c
Intercept
points 1 ∞ ½
Reciprocals 1/1 1/ ∞ 1/(½)
Smallest
Ratio 1 0 2

Miller İndices (102)

Crystal Structure 12
 Miller Indices
Plane intercepts axes at 3a , 2b , 2c
[2,3,3]
2 1 1 1
Reciprocal numbers , ,
3 2 2
c
b
are:
2 Indices of the plane (Miller): (2,3,3)
a Indices of the direction: [2,3,3]
3

(200) (111)
(110) (100)

(100)
Crystal Structure 13
Crystal Structure 14
 Indices of a Family or Form

 Sometimes when the unit cell has rotational symmetry, several

nonparallel planes may be equivalent by virtue of this symmetry, in
which case it is convenient to lump all these planes in the same Miller
Indices, but with curly brackets.

{100}  (100), (010), (001), (0 1 0), (00 1 ), ( 1 00)

{111}  (111), (11 1 ), (1 1 1), ( 1 11), ( 1 1 1 ), ( 1 1 1), ( 1 1 1 ), (1 1 1 )

Thus indices {h,k,l} represent all the planes equivalent to the

plane (hkl) through rotational symmetry.

Crystal Structure 15
 TYPICAL CRYSTAL STRUCTURES

3D – 14 BRAVAIS LATTICES AND THE SEVEN CRYSTAL SYSTEM

 There are only seven different shapes of unit cell which can be
stacked together to completely fill all space (in 3 dimensions)
without overlapping. This gives the seven crystal systems, in
which all crystal structures can be classified.

 Cubic Crystal System (SC, BCC,FCC)

 Hexagonal Crystal System (S)
 Triclinic Crystal System (S)
 Monoclinic Crystal System (S, Base-C)
 Orthorhombic Crystal System (S, Base-C, BC, FC)
 Tetragonal Crystal System (S, BC)
 Trigonal (Rhombohedral) Crystal System (S)

Crystal Structure 16
Crystal Structure 17
 triclinic monoclinic

orthorhombic

tetragonal rhombohedral
hexagonal

cubic
 Packing Fraction

In crystallography, atomic packing factor (APF) or

packing fraction is the fraction of volume in a
crystal structure that is occupied by atoms.

•Natoms is the number of atoms in the unit cell

•Vatom is the volume of an atom
•Vunit cell is the volume occupied by the unit cell
 Unit Cell:
The smallest repeating unit in a three dimensional
structure (lattice)

Different geometric arrangements

depending on the crystal type
Characterized by a coordination
number (number of nearest neighbors)

Bonding

and a lattice parameter, a (edge length)

Atomic radius -- Bulk density
Packing Fraction of
Simple cubic, Body centered, face centered
 Packing in Crystals

 Simple Cubic Crystal

 packing can be
determined exactly
 If these were atoms
then there would be
8(1/8) atoms per cell
or 1 atom per cell.
 Packing Fraction of Simple
Cubic Lattice
 The packing fraction would be

(4/3)πr3/d3

r is related to d, r = d/2

Therefore, the packing is

(4/3) π(d/2)3/d3 = 4π/24 =π /6 = 0.52
 Simple Cubic (SC)
• SC lattice and crystal structure

Coordination number = 6
a
SC
a = 2R

Where:
R = atomic radius
a = lattice parameter

Packing fraction = 54%

 Body Centered Cubic (BCC)

a
Packing fraction = 68%

Coordination number = 8

BCC
4R
a =
3
Where:
R = atomic radius
a = lattice parameter

Where does this come from?

 Cubic Packing - BCC

a
√3a

a
√2 a √2 a

a
√3a=4R
a=4R/√3
Face Centered Cubic (FCC)
A close-packed structure
with a packing fraction of 74%

Coordination number = 12

FCC
4R
a =
2
a = 2R 2
Where:
R = atomic radius
a = lattice parameter
 Some Observations

 Since a crystal structure is a lattice + basis the

packing fraction of the simple cubic lattice can
go beyond one atom bases.
 However, some crystal structures that appear
simple cubic are in fact not: The sodium chloride
structure is actually face centered cubic with a
basis of two atoms.
 Crystal structure, in itself, is a course.
Calculating packing fraction for body centered

Body-centered cubic crystal structure

Simple cubic: 0.52

Body-centered cubic: 0.68
Hexagonal close-packed: 0.74
Face-centered cubic: 0.74
Diamond cubic: 0.34