DST-SERC School on Texture and Microstructure

BASIC CRYSTALLOGRAPHY

Rajesh Prasad
Department of Applied Mechanics
Indian Institute of Technology
New Delhi 110016
rajesh@am.iitd.ac.in
 Contents
Crystal, Lattice and Motif

Unit cells, Lattice Parameters and Projections

Classification of Lattices:
7 crystal systems
14 Bravais lattices

Miller Indices & Miller-Bravais Indices

Directions and Planes

Reciprocal lattice
2
 Crystal ?
A 3D translationaly
periodic arrangement
of atoms in space is
called a crystal.
3
 Lattice?
A 3D translationally
periodic arrangement
of points in space is
called a lattice.
4
Crystal Lattice

A 3D A 3D
translationally translationally
periodic periodic
arrangement arrangement of
of atoms points
5
What is the relation between
the two?

Crystal = Lattice + Motif

Motif or basis: an atom or

a group of atoms associated
with each lattice point
6
 Crystal=lattice+basis
Lattice: the underlying periodicity of
the crystal,
Basis: atom or group of atoms
associated with each lattice points
Lattice: how to repeat
Motif: what to repeat

7
 Lattice

A 3D translationally periodic
arrangement of points

Each lattice point in a lattice

has identical neighbourhood of
other lattice points.
8
 Lattice + Motif = Crystal

+ =

Love Lattice + Heart = Love Pattern

Love Pattern (Motif) (Crystal) 9
Air,
Water
and
Earth
by
M.C.
Esher

10
Every
periodic
pattern
(and hence
a crystal)
has a
unique
lattice
associated
with it

11
12
 Contents
Crystal, Lattice and Motif

Unit cells, Lattice Parameters and Projections

Classification of Lattices:
7 crystal systems
14 Bravais lattices

Miller Indices & Miller-Bravais Indices

Directions and Planes

Reciprocal lattice
13
 Unit cell description : 1

Translational Periodicity

One can select a small volume of

the crystal which by periodic
repetition generates the entire
crystal (without overlaps or gaps)

Unit
Cell
14
UNIT CELL:
The most common
shape of a unit cell is
a parallelopiped with
lattice points at
corners.

Primitive Unit Cell: Lattice Points only at corners

Non-Primitive Unit cell: Lattice Point at corners
as well as other some points 15
 Unit cell description : 4

Size and shape of the unit cell:

1. A corner as origin
2. Three edge vectors {a, b, c}
from the origin define
a a CRSYTALLOGRAPHIC
β COORDINATE
SYSTEM
c γ 3. The three
α lengths a, b, c and
the three
interaxial angles
b α, β, γ are called the
LATTICE PARAMETERS 16
 Unit cell description : 5

7 crystal Systems
Crystal System Conventional Unit Cell
1. Cubic a=b=c, α=β=γ=90°
2. Tetragonal a=b≠c, α=β=γ=90°
3. Orthorhombic a≠b≠c, α=β=γ=90°
4. Hexagonal a=b≠c, α=β= 90°, γ=120°
5. Rhombohedral a=b=c, α=β=γ≠90°
OR Trigonal
6. Monoclinic a≠b≠c, α=β=90°≠γ
7. Triclinic a≠b≠c, α≠β≠γ
17
 Unit cell description : 6

The description of a unit cell

requires:
1. Its Size and shape (the six lattice parameters)

2. Its atomic content

(fractional
coordinates):
Coordinates
of atoms as
fractions of
the respective
lattice parameters
18
 Plan description : 1

Projection/plan view of unit cells

Example 1: Cubic close-packed (CCP) crystal
e.g. Cu, Ni, Au, Ag, Pt, Pb etc.
z 1
2
y

1 1
2 2

y
1
½½ 0
2
x 19
x
The six lattice parameters a, b, c, α, β, γ

The cell of the lattice

lattice

+ Motif

crystal

20
 Contents
Crystal, Lattice and Motif

Unit cells, Lattice Parameters and Projections

Classification of Lattices:
7 crystal systems
14 Bravais lattices

Miller Indices & Miller-Bravais Indices

Directions and Planes

Reciprocal lattice
21
 14 Bravais lattices divided into seven crystal systems
Crystal system Bravais lattices
1. Cubic P I F
2. Tetragonal P I F: Face-centred
(lattice points at the
3. Orthorhombic P I F C corners + lattice
points at centres of
4. Hexagonal P all faces of the unit
cell)
5. Trigonal P
6. Monoclinic P C C: End-centred or
base-centred
7. Triclinic P
(lattice points at the
corners + lattice
P: Primitive I: Body-centred (lattice points at the centres of
(lattice points only at points at the corners + one a pair of opposite
the 8 corners of the lattice point at the centre of faces) 22
unit cell) the unit cell)
 The three cubic Bravais lattices

Crystal system Bravais lattices

1. Cubic P I F

Simple cubic Body-centred cubic Face-centred cubic

Primitive cubic Cubic I Cubic F
Cubic P 23
Orthorhombic C
End-centred orthorhombic
Base-centred orthorhombic

24
Monatomic Body-Centred CsCl crystal
Cubic (BCC) crystal
Cl

Cs

Corner and body-centres have Corner and body-centred atoms

the same neighbourhood do not have the same
neighbourhood

Lattice: simple cubic

Lattice: bcc
BCC Feynman!
Motif: 1 atom 000
Motif: two atoms
Cl 000; Cs ½ ½ ½ 25
 Example:
Hexagonal close-packed (HCP) crystal
z

½ ½

y
½ ½

Corner and inside atoms do not have

x the same neighbourhood
Lattice: Simple hexagonal Motif: Two atoms:
000; 2/3 1/3 1/2

hcp lattice hcp crystal 26

14 Bravais lattices divided into seven crystal
systems

Crystal system Bravais lattices

1. Cubic
2. Tetragonal
P
P
I
I
F
?
3. Orthorhombic P I F C
4. Hexagonal P
5. Trigonal P
6. Monoclinic P C
7. Triclinic P
27
 End-centred cubic not in the Bravais list ?
a a
2 2

End-centred cubic = Simple Tetragonal 28

14 Bravais lattices divided into seven crystal
systems

Crystal system Bravais lattices

1. Cubic P I F C
2. Tetragonal P I
3. Orthorhombic P I F C
4. Hexagonal P
5. Trigonal P
6. Monoclinic P C
7. Triclinic P
29
Face-centred cubic in the Bravais list ?

Cubic F = Tetragonal I ?!!! 30

14 Bravais lattices divided into seven crystal
systems

Crystal system Bravais lattices

1. Cubic P I F C
2. Tetragonal P I
3. Orthorhombic P I F C
4. Hexagonal P
5. Trigonal P
6. Monoclinic P C
7. Triclinic P
31
 History:
DST-SERC
ML Frankenheim Auguste Bravais
School
1801-1869 1811-1863
24 March 2008:
1835: X lattices
15 1850: 14 lattices 13 lattices !!!
1856: 14 lattices

Couldn’t
find his
photo on
the net

32
 Why can’t the Face-
Centred Cubic lattice
(Cubic F) be considered
as a Body-Centred
Tetragonal lattice
(Tetragonal I) ?

33
UNIT CELLS OF A LATTICE

Non- A unit cell of a

primitive cell
lattice is NOT
unique.
Primitive
cell

Unit cell shape

CANNOT be the
basis for
Primitive classification of
cell
Lattices

34
 What is the basis for
classification of lattices
into
7 crystal systems
and
14 Bravais lattices?
35
 Lattices are
classified on the
basis of their
symmetry
36
 What is
symmetry?
37
 Symmetry

If an object is brought into self-

coincidence after some
operation it said to possess
symmetry with respect to that
operation.
38
39

NOW NO SWIMS ON MON

 Rotational symmetry

http://fab.cba.mit.edu/
40
 Rotation Axis
If an object come into self-coincidence through smallest
non-zero rotation angle of θ then it is said to have an n-
fold rotation axis where 0
360
n=
θ

θ=180° n=2 2-fold rotation axis

θ=90° n=4 4-fold rotation axis

41
Reflection (or mirror symmetry)

42
Translational symmetry

Lattices also have

translational
symmetry

In fact this is the

defining symmetry of
a lattice

43
Symmetry of lattices
Lattices have

Translational symmetry
Rotational symmetry
Reflection symmetry

44
 Point Group and Space Group

The group of all symmetry elements of a

crystal except translations (e.g. rotation,
reflection etc.) is called its POINT
GROUP.

The complete group of all symmetry

elements of a crystal including translations
is called its SPACE GROUP

45
Classification of lattices

Based on the point group symmetry alone

⇒ 7 types of lattices
⇒ 7 crystal systems

Based on the space group symmetry, i.e.,

rotational, reflection and translational
symmetry
⇒ 14 types of lattices
⇒ 14 Bravais lattices

46
 7 crystal Systems
System Required symmetry
• Cubic Three 4-fold axis
• Tetragonal one 4-fold axis
• Orthorhombic three 2-fold axis
• Hexagonal one 6-fold axis
• Rhombohedral one 3-fold axis
• Monoclinic one 2-fold axis
• Triclinic none
47
 Tetragonal symmetry Cubic symmetry

Cubic C = Tetragonal P Cubic F ≠ Tetragonal I 48

 The three Bravais lattices in the cubic crystal
system have the same rotational symmetry but
different translational symmetry.

Simple cubic Body-centred cubic Face-centred cubic

Primitive cubic Cubic I Cubic F
Cubic P 49
QUESTIONS?

50
 Contents
Crystal, Lattice and Motif

Unit cells, Lattice Parameters and Projections

Classification of Lattices:
7 crystal systems
14 Bravais lattices

Miller Indices & Miller-Bravais Indices

Directions and Planes

Reciprocal lattice
51
 Miller Indices 1

Miller Indices of directions and

planes

William Hallowes Miller

(1801 – 1880)

University of Cambridge

52
 Miller Indices 2
Miller Indices of Directions
1. Choose a point on the direction
as the origin.
z
2. Choose a coordinate system
with axes parallel to the unit
cell edges.
c

y 3. Find the coordinates of

b another point on the direction in
a
terms of a, b and c

x 1a+0b+0c 1, 0, 0

4. Reduce the coordinates to smallest integers. 1, 0, 0

5. Put in square brackets [100] 53

 Miller Indices 3

z
Miller indices of a direction:
only the orientation
not its position or sense
y

x [100]

All parallel directions have the

same Miller indices
54
 Miller Indices of Direction OA
Directions (contd.)
OA=1/2 a + 1/2 b + 1 c
z
Q 1/2, 1/2, 1
z
A [1 1 2]

Direction PQ
y
PQ = -1 a -1 b + 1 c
y
O
-1, -1, 1
x P __
[111]
x
-ve steps are shown as bar over the number
55
 Miller Indices 4
Miller indices of a family of symmetry related directions

uvw = [uvw] and all other directions related to

[uvw] by the symmetry of the crystal

[001]
Tetragonal
Cubic

[010]
[010]
[100]
[100]
= [100], [010], 100 = [100], [010]
100 cubic tetragonal
[001] 56
Slip System

A common microscopic mechanism of

plastic deformation involves slip on
some crystallographic planes known
as slip planes in certain
crystallographic directions called slip
directions.

A combination of slip direction lying

in a slip plane is called a slip system
57
 Miller Indices 5

Miller indices of slip directions in CCP

Slip directions = close-packed directions = face diagonals

Six slip directions:

[ 101] [110] [110]
[101]
[101] z
[011] [101] [101]
[011] [101]

y All six slip

directions in ccp:
[110]
110
[110] 58
x
 Miller Indices for planes
z
1. Select a crystallographic
coordinate system with
origin not on the plane
2. Find intercepts along axes
1 1 1
3. Take reciprocal 1 1 1

y 4. Convert to smallest
O
integers in the same ratio
x 1 1 1
5. Enclose in parenthesis
(111)
59
Miller Indices for planes (contd.)
Plane ABCD OCBE
origin O O*
z z
intercepts 1 ∞ ∞ 1 -1 ∞
E
reciprocals 1 0 0 1 -1 0

A Miller _
B Indices (1 0 0) (1 1 0)
O O*
y Zero Bar
D represents that represents
C the plane is a negative
parallel to the intercept
x x
corresponding
axis 60
Miller indices of a plane
specifies only its orientation All parallel planes
in space not its position have the same Miller
Indices
z
E _ _ _
(h k l ) ≡ (h k l )
A
B
O
_
y (100) ≡ (100)
D
C
x
61
(100)
Miller indices of a family of symmetry related planes
= (hkl ) and all other planes related to
{hkl } (hkl ) by the symmetry of the crystal

All the faces of the cube

are equivalent to each
other by symmetry

Front & back faces: (100)

Left and right faces: (010)
Top and bottom faces: (001)

{100} = (100), (010), (001)

62
Slip planes in a ccp crystal
Slip planes in ccp are the close-packed planes
A z z z
D D A D
C
B B
D C D C
y G
y y
G G
x E F x E x E F
AEG (111) CEG (111)
z A z
A All four slip
C
planes of a
C
D y G
y ccp crystal:
x E x {111}
ACE (111) ACG (111) 63
Miller indices of a family of z
symmetry related planes Tetragonal
z
Cubic

x
x
{100}tetragonal = (100), (010)
{100}cubic = (100), (010), (001)
64
(001)
Symmetry related directions in the
hexagonal crystal system
z
100 = [100], [010], [110]
hexagonal

Not permutations

100 = [100], [010], [001]

cubic

[110]
Permutations
y
[010]

x [100] 65
Symmetry related planes in the hexagonal
crystal system
z
(110)
{100}hexagonal = (100), (010), (110)

Not permutations

{100}cubic = (100), (010), (001)

y Permutations
(010)
(100) 66
x
Problem:
In hexagonal system symmetry
related planes and directions do
NOT have Miller indices which
are permutations

Solution:
Use the four-index Miller-
Bravais Indices instead
67
Miller-Bravais Indices of Planes
x3
Introduce a fourth axis in
the basal plane
x2
z
(1100)
x1

Prismatic planes:
x3
{1100} = (1010) (0110) (1100)

x2
(0110) (hkl)=>(hkil) with i=-(h+k)
(1010)
x1 68
Miller-Bravais Indices of Directions in
hexagonal crystals [uvw]=>[UVTW]

Vectorially a1 + a 2 + a 3 = 0
Basal plane
=slip plane
=(0001) Require that: U + V + T = 0

Ua1 + Va 2 +Ta 3 + Wc
x3
= ua1 + va 2 + wc
a2
x2
a2
a1
1 1
x1 U = ( 2u − v); V = (2v − u ); T = −(u + v); W = 69
w
3 3
 Miller-Bravais indices of slip directions in hcp
crystal:
1 1
U = (2u − v ); V = (2v − u ); T = −(u + v ); W = w
x3 3 3

x1: [100] ⇒ [23 − 13 − 13 0] ≡ [2 1 1 0]

a3 x2
a2 x2: [010] ⇒ [− 13 23 − 13 0] ≡ [ 1 2 1 0]

a1
x3: [ 1 1 0] ⇒ [− 13 − 13 23 0] ≡ [ 1 1 20]

a1
-a2 Slip directions in hcp

-a3 21 10
[2 1 1 0]
70
x1
 Some IMPORTANT Results

Weiss zone law

Condition for a direction [uvw] to be parallel to a plane or lie in
the plane (hkl):

hu+kv+lw=0

h U + k V + i T +l W = 0

True for ALL crystal systems 71

 CUBIC CRYSTALS
[111]

C
[hkl] ⊥ (hkl) (111)

Angle between two directions [h1k1l1] and [h2k2l2]:

h1h2 + k1k2 + l1l2
cos θ =
h12 + k12 + l12 h22 + k 22 + l22
72
 dhkl
Interplanar spacing cubic a
between ‘successive’ (hkl) d hkl =
planes passing through the h 2 + k 2 +l 2
corners of the unit cell z

B
O O

d100 = a a
d1 1 0 =
2

(100)
73
x x
Summary of Notation convention for Indices

[uvw] Miller indices of a direction (i.e. a set of

parallel directions)
<uvw> Miller indices of a family of symmetry
related directions

(hkl) Miller Indices of a plane (i.e. a set of

parallel planes)
{hkl} Miller indices of a family of symmetry
related planes

[uvtw] Miller-Bravais indices of a direction,

(hkil) plane in a hexagonal system
74
 Contents
Crystal, Lattice and Motif

Unit cells, Lattice Parameters and Projections

Classification of Lattices:
7 crystal systems
14 Bravais lattices

Miller Indices & Miller-Bravais Indices

Directions and Planes

Reciprocal lattice
75
 Reciprocal Lattice
A lattice can be defined in terms of three vectors
a, b and c along the edges of the unit cell

We now define another triplet of vectors a*, b*

and c* satisfying the following property:

∗ (b × c) ∗ (c × a) ∗ (a × b)
a = ; b = ; c =
V V V
V= volume of the unit cell
The triplet a*, b* and c* define another unit cell
and thus a lattice called the reciprocal lattice.
The original lattice in relation to the reciprocal
lattice is called the direct lattice. 76
Reciprocal Lattice (contd.)

Every crystal has a unique Direct Lattice and a

corresponding Reciprocal Lattice.

A RECIPROCAL LATTICE VECTOR ghkl is a vector

with integer components h, k, l in the reciprocal
space:

∗ ∗ ∗
g hkl = h a + k b + l c

The reciprocal lattice vector ghkl has the

following interesting and useful properties:
77
Properties of Reciprocal Lattice Vector:

1. The reciprocal lattice vector ghkl with integer

components h, k, l is perpendicular to the
direct lattice plane with Miller indices (hkl):

g hkl ⊥ (hkl )
2. The length of the reciprocal lattice vector
ghkl with integer components h, k, l is equal to
the reciprocal of the interplanar spacing of
direct lattice plane (hkl):

1
g hkl =
d hkl
78
Full significance of the
concept of the reciprocal
lattice will be appreciated
in the discussion of the x-
ray and electron
diffraction.

79
Thank You

80
 Unit cell description : 8
Atomic content of a unit cell:
fractional coordinates:
Example:
Monatomic Body-Centred Cubic (BCC) crystal
e.g., Fe, Ti, Cr, W, Mo etc.

Effective no. of atoms in

the unit cell
½½½ 1
×8 + 1 = 2
8
corners Body
centre
000
Fractional coordinates
of the two atoms
000; ½½½ 81