Crystal Structure

Outline
I. (a) Bravais lattice (1-D, 2-D and 3-D)
(b) Primitive unit cell, primitive vectors and basis
vectors
(c) Examples
II. (a) Reciprocal lattice (1-D, 2-D and 3-D)
(b) Reciprocal space lattice vectors and Wigner-
Seitz cell
III. Miller indices
 Crystal Structure

Objectives
I. Learn to describe solids in real space and
reciprocal space (useful for interpreting
diffraction experiments)
II. Learn to specify crystal planes
 Crystal Structure

I. What is a crystal structure

II. Examples in one, two and three dimensions

Bravais lattice: An infinite array of discrete points

with an arrangement and orientation that appears
exactly the same from each point of the array.

Basis: Atoms(s) attached to each lattice point for

generating the crystal structure.
A three dimensional Bravais lattice consists of all the points with
position vectors given by

R=n1a1+n2a2+n3a3

The vectors ai are called the primitive vectors and R are called
the translation vectors.

crystal structure = lattice + basis

= +
Examples:
(i) Copper - face-centered cubic lattice with one Cu
atom as basis
(ii) Diamond - face-centered cubic lattice with two C
atoms as basis
Terminology using example in one dimension
a
x

Consider a one dimensional lattice with lattice

constant a

Translation vectors ^ ; n an integer

R=na x

Primitive translation vectors R=a x

^

Basis vector d=0 x

^
Primitive unit cell: A volume in space that when
translated through all the vectors of the Bravais
lattice fills the space without overlapping or leaving
voids.

Unit cell or conventional unit cell: A volume in space

that when translated through a subset of the Bravais
lattice vectors just fills up the space.

Wigner-Seitz cell: That region of space which is

closer to the point in question than to any other point.
Primitive unit cell: line of length a
x
a

Conventional unit cell: line of length a or 2a

x
a

Wigner-Seitz cell

x
-a/2 a/2
Two dimensions: Bravais lattices

y

x

Primitive vectors

a = a cos  x  a sin  y
b=b y
 1. Square lattice 2. Rectangular lattice

3. Triangular lattice 4. Rhombic or centered rectangular

lattice
5. General lattice
Three dimensions: 14 Bravais lattices

Triclinic (1), Monoclinic (2)

Orthorhombic (4)

Hexagonal (1), Rhombohedral (1)

Tetragonal (2)

Cubic (3)
sc, bcc, fcc
Cubic lattices
(i) simple cubic (sc),
(ii) body-centered cubic (bcc) and
(iii) face-centered cubic (fcc)

(i) simple cubic (ii) body-centered cubic

Primitive vectors Primitive vectors

a1=a x a
a1=  y z − x 
2
a2 =a y a
a2 =  z  x − y 
a3=a z z 2 z
y a y
a3=  x  y − z 
2 x
x
(iii) face-centered cubic

Primitive vectors

a
a1=  y z 
2
a
a2 =  z  x  z y
2
a
a3=  x  y  x
2
Hexagonal close-packed structure
Primitive vectors z y
a  3
a1=a x , a2= x  a y , a =c z
2 2
3
x
Two simple hexagonal lattices displaced by
a1 /3 a2 /3 a3 /2
 Crystal Structures : Examples
Name Lattice Basis Structure Examples

CsCl sc Cs0, 0, 0 CsBr

Cl1/2, 1/ 2,1/ 2 CsI
RbCl
AlCo

NaCl fcc Na 0, 0, 0 AgCl

Cl1/2, 0, 0 BaS
CaO
LiCl
MgO
Name Lattice Basis Structure Examples
diamond fcc C0, 0, 0 Si
C 1/4,1/ 4,1/ 4 Ge
Sn

zincblende fcc Zn 0, 0, 0 AlAs

AlP
S1/4,1/ 4,1/ 4
GaAs
GaP

hcp hexagonal 0, 0, 0 Be

Cd
2/3,1/3,1/2
Mg
Co
 Reciprocal Lattice
Define a set of all vectors K
 such that iK R
e
 ⋅
=1
K R =2  n where n is an integer
 ⋅

Since R
 =n a n a n a
1 1 2 2 3 3
or, R
 =∑ n a
i i
i
Let, K
 =∑ k b
j j
j

Evaluate, K R=
 ⋅ ∑ k j bj⋅∑ ni ai
j i

∑ ni k j [ ai⋅bj ]
ij

Define b such that ai⋅bj =2   ij

j

Then, K R =2  m , where m is an integer

 ⋅
 Reciprocal Lattice in one dimension
Direct lattice
x
a
Using R
 =n a n a n a , the direct lattice in 1-D is
1 1 2 2 3 3

R
 =n a
1 1 and a1=a x
For finding reciprocal lattice, use a⋅b =2  
i j ij

Which leads to a1⋅b1=2 

2
So that the reciprocal lattice vector is b1 =
 x
a

x
2  /a Reciprocal space lattice
 Reciprocal Lattice in two dimensions

Using R
 =n a n a n a , the direct lattice in 2-D is
1 1 2 2 3 3

R
 =n a n a
1 1 2 2
Direct lattice
Applying the requirement, ai⋅bj =2  ij

a1⋅b1=2  ; a2⋅b2 =2 
Which implies
a ⋅b =0 ; a ⋅b =0
1 2 2 1

Leading to the following reciprocal lattice vector in 2-D

a2×z
b1=2 
a1⋅ a2×z 
Reciprocal lattice
z × a1
b2 =2 
a1⋅ a2 ×z 
 Reciprocal Lattice in three dimensions
Direct lattice: R
 =n a n a n a
1 1 2 2 3 3

a1⋅b1=2  ; a2⋅b2 =2  ; a3⋅b3=2 

ai⋅bj =2  ij a ⋅b =0 ; a ⋅b =0 ; a ⋅b =0 ;
1 2 1 3 2 1

a2⋅b3=0 ; a3⋅b1=0 ; a3⋅b2 =0

Reciprocal space lattice:

a2× a3 a3× a1
b1=2  b2 =2 
a1⋅ a2× a3  a1⋅ a2 × a3 

a1× a2
b3=2 
a1⋅ a2 × a3 
 Reciprocal space lattice of simple cubic lattice
Primitive vectors

a1=a x z
y
a2 =a y
a3=a z a x
a2× a3
Evaluate terms like b1=2 
a1⋅ a2× a3 
Using a1⋅ a2 × a3 =a 3
Giving the three reciprocal space lattice vectors

2 2
b1=
 x b2 =
 y z
a a y
2 2 / a
b 3=
 z x
a
 Reciprocal vs. Direct space lattice
Direct space lattice Reciprocal space lattice

bcc fcc

bcc fcc

hcp rotated hcp

Wigner-Seitz cell in reciprocal space is called the

first Brillouin zone
 Crystal Planes and Directions : Miller Index
Crystal directions:
We consider cubic and hexagonal crystals. For
cubic crystals, consider conventional (cubic) unit cell.
A crystal direction
r =n a +n a +n a
n 1 1 2 2 3 3
[n1n2n3 ]; n1; n2; and n3
is specified by where are int
Crystal planes:
If a plane intercepts the three axes at (x,y,z) and if the
lattice parameters are a, b, and c, then the corresponding
crystalµplane is¶obtained by reducing the set of numbers
a b c
; ;
x y z

to the set of smallest integers (hkl), called Miller index.

The negative intercept is denoted by an over bar, eg., (hkl)
Crystal Planes and Directions : Miller Index
 Crystal Planes in Hexagonal Lattice : Miller-Bravais I

To ensure that the equivalent planes in hexagonal lattice have

similar indices, we use a set of four numbers (hkil), called
Miller-Bravais index, to denote planes in the hexagonal lattice
where

Miller-Bravais index for the plane shown is (101

 Crystal Structure

Summary
I. Bravais lattice, translation vectors, primitive vectors,
basis vectors, primitive unit cell, unit cell, Wigner-
Seitz cell
II. Reciprocal space lattice vectors, reciprocal lattice
vectors, Brillouin zone
II. Miller indices of crystal planes, crystal directions