TEQIP WORKSHOP ON HIGH RESOLUTION X-RAY

AND ELECTRON DIFFRACTION, FEB 01, 2016, IIT-K.

BASIC CRYSTALLOGRAPHY
Rajesh Prasad

Department of Applied Mechanics

Indian Institute of Technology
New Delhi 110016

[email protected]

Applied Mechanics, IIT-D

Solid Mechanics
Fluid Mechanics
Materials Science
Rajesh Prasad: Physical Metallurgy

Metal Foam (K.L.A. Khan, Gunjit Kumar)

Friction Stir Welding (Md.Z.K. Yusufzai, Deepti Goel, Ratnesh)
MD of Polymer Nanocomposite (Apoorva Mandal)
Equal Channel Angular Pressing (S. Giribaskar at IIT-K)

Jayant Jain: Physical Metallurgy

Anamika Prasad: Biomedical materials
Ashish Garg: Electronic materials

Matter
Solid

Liquid

Liquid
crystal

Crystalline

Amorphous

Quasicrystals
Nobel Prize 2011

Gas

Lattice?

A 3D translationally
periodic arrangement
of points in space is
called a lattice.

Classification of Lattices
Lattices
7 crystal
systems
14 Bravais
Lattices

7 Crystal Systems and 14 Bravais Lattices

Crystal System

Bravais Lattices

1. Cubic

2. Tetragonal

3. Orthorhombic

4. Hexagonal

5. Trigonal

6. Monoclinic

7. Triclinic

P: Simple; I: body-centred;
F: Face-centred; C: End-centred

F
F

The three cubic Bravais lattices

Crystal system

Bravais lattices

1. Cubic

Simple cubic
Primitive cubic
Cubic P

Body-centred cubic Face-centred cubic

Cubic I
Cubic F

Orthorhombic C
End-centred orthorhombic
Base-centred orthorhombic

Cubic Crystals?
a=b=c; ===90

7 crystal Systems
Unit Cell Shape

Crystal System

1. a=b=c, ===90

Cubic

2. a=bc, ===90

Tetragonal

3. abc, ===90

Orthorhombic

4. a=bc, == 90, =120

Hexagonal

5. a=b=c, ==90

Rhombohedral
OR Trigonal

6. abc, ==90

Monoclinic

7. abc,

Triclinic

Why half the boxes are empty?

Crystal System

Bravais Lattices

1. Cubic

2. Tetragonal

3. Orthorhombic

4. Hexagonal

5. Trigonal

6. Monoclinic

7. Triclinic

E.g. Why cubic C is absent?

End-centred cubic not in the Bravais list ?

a
2

a
2

End-centred cubic = Simple Tetragonal

14 Bravais lattices divided into seven

crystal systems
Crystal system

Bravais lattices

1. Cubic

2. Tetragonal

3. Orthorhombic P

4. Hexagonal

5. Trigonal

6. Monoclinic

7. Triclinic

Now apply the same procedure to the FCC lattice

Cubic F = Tetragonal I ?!!!

14 Bravais lattices divided into seven crystal

systems
Crystal system

Bravais lattices

1. Cubic

2. Tetragonal

3. Orthorhombic

4. Hexagonal

5. Trigonal

6. Monoclinic

7. Triclinic

History:
ML Frankenheim
1801-1869
1835:

15 lattices
X

1856: 14 lattices

Couldnt
find his
photo on
the net

Auguste Bravais
1811-1863
1850: 14 lattices

KANPUR
1ST FEB. 2016:
13 lattices !!!

UNIT CELLS OF A LATTICE

Nonprimitive cell

A unit cell of a
lattice is NOT
unique.

Primitive
cell

Primitive
cell

Unit cell shape

CANNOT be the
basis for
classification of
Lattices

Why cant the FaceCentred Cubic lattice

(Cubic F) be considered
as a Body-Centred
Tetragonal lattice
(Tetragonal I) ?

What is the basis for

classification of lattices
into
7 crystal systems
and
14 Bravais lattices?

Lattices are
classified on the
basis of their
symmetry

Symmetry?
If an object is brought into selfcoincidence after some
operation it said to possess
symmetry with respect to that
operation.

Translational symmetry

Lattices also have

translational
symmetry
In fact this is the
defining symmetry of
a lattice

Rotation Axis
If an object come into self-coincidence through smallest
non-zero rotation angle of then it is said to have an nfold rotation axis where
0

n=

360

=180

n=2

2-fold rotation axis

=90

n=4

4-fold rotation axis

Examples of Rotational Symmetry

Z
Angles:

180

120

90

72

60

45

Fold:

Graphic symbols

Crsytallographic Restriction
5-fold symmetry or Pentagonal symmetry is
not possible for Periodic Tilings
Symmetries higher than 6-fold also not
possible
Only possible rotational symmetries for lattices

Symmetry of lattices
Lattices have
Translational symmetry
Rotational symmetry
Reflection symmetry

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 including translations of a crystal
is called its SPACE GROUP

Classification of Lattices
Crystal systems
and Bravais
Lattices
Classification
of lattices
Based on the point group symmetry
alone (i.e. excluding translational
symmetry
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

7 crystal Systems
Defining
symmetry

Crystal
system

Conventional
unit cell

or

Cubic

a=b=c, ===90

only 1

or

Tetragonal

a=bc, ===90

or m

Orthorhombic abc, ===90

or

Hexagonal

only 1

or

Rhombohedral a=b=c, ==90

only 1

or m

Monoclinic

abc, ==90

Triclinic

abc,

None or i

a=bc, == 90, =120

Tetragonal symmetry

Cubic C = Tetragonal P

Cubic symmetry

Cubic F Tetragonal I

a=bc, ===90
A tetragonal unit cell with
two opposite rectangular
faces centred.
Bravais Lattice?

Crystal ?
A 3D translationally
periodic arrangement
of atoms in space is
called a crystal.

Crystal vs. Lattice

Crystal

Lattice

A 3D
translationally
periodic
arrangement
of atoms

A 3D
translationally
periodic
arrangement
of points

Relation between crystal

and lattice?
Crystal = Lattice + Motif
Motif or basis: an atom or a
group of atoms associated
with each lattice point

Air, Water and Earth by M.C.Esher

Air, Water and Earth by M.C.Esher

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

1965
Symmetry Aspects of M. C. Escher's
Periodic Drawings
Macgillavry, Caroline H. (Professor of
Chemical Crystallography, Univ. of
Amsterdam)
International Union of Crystallography

Escher:
Art or Science?
Prof. Sanils Class, Every semester since 2008
Bangalore, May 26, 2009

The six lattice parameters

a, b, c, , ,
The unit cell of the lattice

lattice
+ Motif
crystal

Hexagonal Close Packed

(HCP) Lattice?
Crystal System

Bravais Lattices

1. Cubic

2. Tetragonal

3. Orthorhombic

4. Hexagonal

5. Trigonal

6. Monoclinic

7. Triclinic

F
F

HCP Lattice
Only hexagonal lattice is Simple hexagonal
HCP crystal: ..ABAB.. Stacking of closed-packed layers
A and B not translationally equivalent
HCP crystal = Hexagonal P lattice
+ 2 atom motif (1A & 1B)

On 21.03.2013

There is no
diamond
cubic
lattice.

4343/87

Nobel Prize in Physics 2010

Andrew Giem and Konstantin Novoselov

45/87

Crystal structure of Graphene

Graphene crystal = hexagonal Lattice + 2 atom motif

Monatomic Body-Centred
Cubic (BCC) crystal

CsCl crystal
(B2)
Cl
Cs

Corner and body-centres have

the same neighbourhood

Lattice: bcc

Corner and body-centred atoms

do not have the same
neighbourhood

Lattice: simple cubic

BCC

Motif: 1 atom 000

Feynman!

Motif: two atoms

Cl 000; Cs

Richard P. Feynman

Nobel Prize in Physics, 1965

Feynman
s
Lectures
on Physics
Vol 1
Chap 1
Fig. 1-4

Hexagonal
symmetry

360
=
= 60 o
6

Fig. 1-4 is an invented arrangement for ice, and

although it contains many of the correct features of the
ice, it is not the true arrangement. One of the correct
features is that there is a part of the symmetry that is
hexagonal. You can see that if we turn the picture
around an axis by 120, the picture returns to itself.

Correction:
Shift the
box

One suggested
correction:
But gives H:O = 1.5 : 1

Summary
Lattice: translationally periodic set of points.
Crystal: translationally periodic set of atoms.
Motif or basis: an atom or group of atoms associated
with each lattice point
Crystal=Lattice+Motif
HCP is a crystal structure and not a lattice.
7 crystal system and 14 Bravais: symmetry (not unit cell)
7 crystal system:
7 different point groups of
lattices
14 Bravais lattices: 14 different space groups of lattices

We hope this book will help in clearing up the

confusion that many solid state scientists encounter
when starting to study solid state symmetry. How
many well-established scientists still believe that all
cubic crystals must have axes of fourfold symmetry,
for example? In a similar vein how many of them
would define a crystal system according to the
lengths of the unit cell axes and their interaxial
angles? How many know which character tables to
use for a crystal that has a glide plane or a screw
axis? If we can clarify a few of these kinds of
problems, and nothing else, we shall feel that the
writing of this have been worthwhile.
Burns and Glazer in the preface of their book
Space Groups for Solid state Scientists

QUESTIONS?

Miller
Indices
54/

Miller Indices 2

Miller Indices of Directions

1. Choose a point on the direction

as the origin.

2. Choose a coordinate system

with axes parallel to the unit
cell edges.

c
a

x 1a+0b+0c

y 3. Find the coordinates of

another point on the direction in
terms of a, b and c
1, 0, 0

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

5. Put in square brackets [100]

55/
55/77

Miller Indices 3

Miller indices of a direction:

only the orientation
not its position or sense
y

[100]
All parallel directions have the
same Miller indices
56/
56/77

Miller Indices of
Directions (contd.)

Direction OA
OA=1/2 a + 1/2 b + 1 c

z
Q

1/2, 1/2, 1

[1 1 2]
y

Direction PQ
y

O
P

PQ = -1 a -1 b + 1 c
-1, -1, 1
__
[111]

-ve steps are shown as bar over the number

57/
57/77

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

cubic

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

[100]

100

= [100], [010]

tetragonal

58/
58/77

Miller Indices 5

Miller indices of slip directions in CCP

Slip directions = close-packed directions = face diagonals

Six slip directions:
[101]

[101]

[ 101]
[011]

y
[110]
x

[110]

[110]

[101]

[101]

[011]

[101]

All six slip

directions in ccp:

110
[110]

59/
59/77

Miller Indices for planes

1. Select a crystallographic
coordinate system with
origin not on the plane
2. Find intercepts along axes
1 1 1
3. Take reciprocal

O
x

1 1 1

4. Convert to smallest
integers in the same ratio
1 1 1
5. Enclose in parenthesis
(111)
60/
60/77

Miller Indices for planes (contd.)

Plane

ABCD

OCBE

origin

O*

intercepts 1

reciprocals 1 0 0
A

B
O

O*
y

D
x

C
x

Miller
Indices

(1 0 0)

Zero
represents that
the plane is
parallel to the
corresponding
axis

1 -1

1 -1 0

(1 1 0)
Bar
represents
a negative
intercept
61/
61/77

Miller indices of a plane

specifies only its orientation
in space not its position

All parallel planes

have the same Miller
Indices
_ _ _

(h k l ) (h k l )
A

B
O
y

_
(100) (100)

x
(100)

62/
62/77

Miller indices of a family of symmetry related planes

{hkl }

= (hkl ) and all other planes related to

(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)

63/
63/77

Miller indices of a family of

symmetry related planes

Cubic

Tetragonal

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

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

64/
64/77

Symmetry related directions in the

hexagonal crystal system
z

100

hexagonal

= [100], [010], [110]

Not permutations
100

cubic

[110]

[010]

[100]

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

Permutations

65/
65/77

Symmetry related planes in the hexagonal

crystal system
z

(110)
{100}hexagonal = (100), (010), (110)

Not permutations
{100}cubic = (100), (010), (001)

(100)

Permutations

(010)
66/
66/77

Problem:
In hexagonal system symmetry
related planes and directions do
NOT have Miller indices which
are permutations
Solution:
Use the four-index MillerBravais Indices instead
67/
67/77

Miller-Bravais Indices of Planes

x3

Introduce a fourth axis in

the basal plane
z
(1100)

x2
x1

Prismatic planes:
x3

{1100} = (1010)

x2

x1

(1010)

(0110)

(0110)

(1100)

(hkl)=>(hkil) with i=-(h+k)

68/
68/77

Miller-Bravais Indices of Directions in

hexagonal crystals [uvw]=>[UVTW]
Basal plane
=slip plane
=(0001)

Vectorially

Require that: U + V + T = 0

Ua1 + Va 2 +Ta3 + Wc

x3

= ua1 + va 2 + wc

a2

x1

a1 + a 2 + a 3 = 0

a1

a2

x2

1
1
U = (2u v); V = (2v u ); T = (u + v); W = w
69/
3
3
69/77

Miller-Bravais indices of slip directions in hcp

crystal:
1
1
U = (2u v); V = (2v u ); T = (u + v); W = w
3
3

x3

x1: [100] [23 13 13 0] [2 1 1 0]

a3

a2
a1

-a2
-a3

x1

a1

x2

x2: [010] [ 13 23 13 0] [1 2 1 0]
x3: [1 1 0] [ 13 13 23 0] [1 1 20]
Slip directions in hcp

21 10
[2 1 1 0]

70/
70/77

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

71/87

71/77

CUBIC CRYSTALS
[111]

[hkl] (hkl)

(111)

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

cos =

h1h2 + k1k2 + l1l2

h12 + k12 + l12 h22 + k22 + l22
72/
72/77

dhkl
Interplanar spacing
between successive (hkl)
planes passing through the
corners of the unit cell

cubic
d hkl

h 2 + k 2 +l 2

O
d100 = a

(100)

d1 1 0 =

a
2

73/
73/77

X-Ray Diffraction Convention

Normal convention:
Miller indices (hkl) cannot have any common factor.
X-Ray diffraction Convention:
(hkl) is idices of a Bragg reflection (diffraction) peak.
It may have a common factor.
(nh,nk,nl) represents nth order reflection from (hkl)
(222) is the second order reflection from the (111)
74/
74/77

Vectors vs Directions:
Miller Indices of a direction
[110] is a direction along the face diagonal of a
unit cell. It is not a vector of fixed length
Exception:
The Burgers vector
BCC

b=

1
111
2

A vector equal to half body diagonal

FCC

1
b = 110
2

A vector equal to half face diagonal

75/
75/77

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]
(hkil)

Miller-Bravais indices of a direction,

plane in a hexagonal system

76/
76/77

Thank you
77/77

Appendices

Wigner seitz unit cell (Voronoi cell)

Brilluion zone
Proof of crystallographic restriction
Symmetry error in Feynmans lecture
Quasicrystals
Anisotropy of crystals: Neumann Principle
Elastic anisotropy of crystals
78/

Wigner-Seitz Unit Cells (Voronoi Cells)

FCC

Rhombic Dodcahedron

BCC

Tetrakaidecahedron
79/

Brillouin Zones are nothing but WignerSeitz cell of the reciprocal lattice
Real lattice
FCC

Reciprocal Lattice

First Brillouin Zone

BCC
Rhombic Dodcahedron

BCC

FCC
Tetrakaidecahedron

80/

Proof of The Crystallographic Restriction

A rotation can be represented by a matrix

t11 t12 t13

T = t 21 t 22 t 23
t

31 t32 t33

Trace[T ] = t11 + t22 + t33 = 2 cos + 1

If T is a rotational symmetry of a lattice then all its
elements must be integers (wrt primitive basis
vectors)

2 cos + 1 = N
N

n-fold

-1
180
2

0
120
3

1 N 3
1
90
4

2
60
6

3
0
1

81/87

QUASICRYSTALS (1984)
Icosahedral symmetry (5-fold symmetry)
Lack strict
translational
periodicity ->
Quasiperiodic

Icosahedron

Penrose
Tiling

External
Morphology

Diffraction
Pattern
82/87

Neumanns Principle
Symmetry elements of a physical property of a
crystal must include all the symmetry elements of
its point group (i.e., all its rotational axes and mirror
planes).
Electrical resistance of a cubic crystal is
isotropic (spherical symmetry)
All properties that can be represented by
tensors of rank up to 2 are isotropic for
cubic crystals

83/87

Elasic modulus (4th. Rank Tensor) is not isotropic

Al
Ag
Cu

Representation
surfaces of
Youngs
modulus of fcc
metals

Au
Pb
Ni

Jian-Min Zhanga,Yan
Zhanga, Ke-Wei Xub and
Vincent Ji
J Phys. Chem. Solids,
68 (2007) 503-510
84/87

Close packing of equal hard spheres

3-D packing
First layer A
A

A
C

B
A

B
A

Third layer A or C

A
C

C
B

Second layer B

B
A

C
B

A
C

B
A

Close packed crystals:

ABABAB Hexagonal close packed (HCP)
ABCABC Cubic close packed (CCP)

8585/87

Geometrical properties of ABCABC stacking

C

A
C

B
A

3 a

A
C

C
B

B
A

C
B

A
C

B
A

All atoms are equivalent and their centres form

a lattice
Motif: single atom 000
ABCABC stacking
= CCP crystal
= FCC lattice + single atom motif 000
8686/87

Orientation Relationships
In solid state phase-transformation, the new
crystalline phase has a particular orientation
relationship with the parent phase.

When proeutectioid ferrite forms from

austenite in steels the following orientation
relationship, known as Kurdjumov-Sachs
relationship is observed:

{110} || {111}
< 111 > || < 110 >
87/

Dendrite Growth Directions

FCC

BCC

HCP

< 100 >

< 100 >

< 1010 >

88/

Slip planes in a ccp crystal

Slip planes in ccp are the close-packed planes
z
A z
D
A z
D
B

C
C

x E
AEG

y
x

(111)

y
G

CEG
z
C

(111)

ACG

(111)

C
G

(111)

ACE

A
C

All four slip

planes of a
ccp crystal:
{111}

89/

Crystal, Lattice and Motif

Crystal

Cu Crystal

Lattice

FCC

Motif

1 Cu+ ion

NaCl Crystal
FCC
1 Na+ ion + 1 Cl- ion
90/

Crystal, Lattice and Motif

Crystal

Cu Crystal

Lattice

FCC

Motif

1 Cu+ ion

NaCl Crystal
FCC
1 Na+ ion + 1 Cl- ion
91/

NaCl Crystal

Each Na+ is surrounded by six ClEach Cl- is surrounded by six Na+

Where is the NaCl molecule?
92/

y
Diamond Cubic Crystal: Lattice
1 & motif?
2

0,1

M
N

P
D
T

3
4

Q
L

K
A

1
2

1
4

R
M

A
0,1

1
4

L
Q

0,1

0,1

3
4

1
2

N
B

1
2

0,1

Projection of the unit cell on

the bottom face of the cube
Diamond Cubic Crystal
= FCC lattice + motif: 000;

93/

Geometrical properties of ABAB stacking

A
C
B

b=a
A
=120
C

C
B

B
A

C
B

B
A

A
C

B
A

A and B do not have identical neighbours

Either A or B as lattice points, not both
Unit cell: a rhombus based prism with a=bc; ==90, =120
The unit cell contains only one lattice point (simple) but two atoms (motif)
ABAB stacking = HCP crystal = Hexagonal P lattice + 2 atom motif 000

94/
2/3 1/3 1/2
94

Example:
Hexagonal close-packed (HCP) crystal

Corner and inside atoms do not have

the same neighbourhood

Lattice: Simple hexagonal

hcp lattice

Motif: Two atoms:

000; 2/3 1/3 1/2
hcp crystal

95/