Reciprocal Lattice Vectors

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Chem 253, UC, Berkeley

What we will see in XRD of simple


cubic, BCC, FCC?
sin 2  A
 0.5 ( BCC );  0.75 ( FCC )
sin 2  B

a
d hkl 
h2  k 2  l 2

Chem 253, UC, Berkeley

Reciprocal Lattice



n d n '


   
R R  n1 a  n2 b  n3 c
Path Difference:
      
  R n  R n '  R( n  n ' )  m

2  
R ( n  n ' )  2m

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Chem 253, UC, Berkeley

Reciprocal Lattice


'
 2 k
k n
 d

   
R R  n1 a  n2 b  n3 c

2  
R ( n  n )  2m
'


  
R ( k  k )  2m
'

  
Correspond to plane wave:
e i R( k  k ' )
 e i 2m  1

Chem 253, UC, Berkeley


Reciprocal Lattice

 
'
 k k 
n d n'


   
R R  n1 a  n2 b  n3 c
  

ei R( k  k )  1
'
Laue Condition

 ' 
K  k k Reciprocal lattice vector

e iK R  1 For all R in the Bravais Lattice

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Chem 253, UC, Berkeley
Reciprocal Lattice


'
k
d
K
 
R k
  

ei R( k  k )  1
'
Laue Condition

 ' 
K  k k Reciprocal lattice vector

e iK R  1 For all R in the Bravais Lattice

Chem 253, UC, Berkeley

Reciprocal Lattice
e iK R  1 For all R in the Bravais Lattice

A reciprocal lattice is defined with reference to a particular


Bravias Lattice.

  
Primitive vectors
a b c

bc
a   2
a  (b  c)

ca
b  2
a  (b  c)

ab
c   2
a  (b  c)

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Chem 253, UC, Berkeley
Reciprocal Lattice

e iK R  1 For all R in the Bravais Lattice



bc
a   2
a  (b  c) a   a  2

ca Verify:
b  2
a  (b  c)
a  b  0

ab a  c  0
c   2
a  (b  c)

For any K  k a   k b  k c 
1 2 3
   
R  n1 a  n2 b  n3 c
K  R  2 (k1n1  k 2 n2  k3n3 )

Chem 253, UC, Berkeley


Reciprocal Lattice
Reciprocal lattice is always one of 14 Bravais Lattice.
 
a  a x
 
Simple cubic
b  a y
 
c  a z

bc 2 
a   2  x
a  (b  c) a

b  2
ca 2  Simple cubic
a  (b  c)  y

ab a
c   2 2 
a  (b  c)  z
a

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Primitive Cell of FCC

1  
a1  a( x  y )
2
1  
a2  a( z  y )
2
1  
a3  a( z  x )
2

•Angle between a1, a2, a3: 60o

Chem 253, UC, Berkeley

Primitive Cell of BCC


•Rhombohedron primitive cell

0.53a

1    o •Primitive Translation Vectors:


a1  a ( x  y  z109
) 28’
2
1    1   
a2  a ( x  y  z ) a3  a ( x y z )
2 2

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Chem 253, UC, Berkeley
Reciprocal Lattice
Reciprocal lattice is always one of 14 Bravais Lattice.
 a  
a (y  z)
2
 a  
b  (x  z )
2 FCC
 a  
c  ( x  y)
2

bc 4 1   

a   2  ( y z  x)
a  (b  c) a 2

ca 4 1   
b  2
a  (b  c)  ( x  z  y) BCC
a 2

ab 4 1   
c  2

 ( x y z )
a  (b  c) a 2

Chem 253, UC, Berkeley

Reciprocal Lattice
 BCC  FCC

 Simple hexagonal  Simple hexagonal

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Wigner-Seitz cells of reciprocal lattice

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L


X (a 0 0)

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Theorem:
For any family of lattice planes separated by distance d, there are
reciprocal lattice vectors perpendicular to the planes, the shortest
being 2/d.

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Orientation of plane is determined by a normal vector


The miller indices of a lattice plane are the coordination at
the reciprocal lattice vector normal to the plane.

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Plane (hkl)  (hkl )  ( 1 , 1 , 1 )


x1 x2 x3
x2 b K  ha   kb  lc 
B

2  2  2 
 a  b  c
x1 x2 x3
x3c A
C x1a
  

bc
a   2
K  AB AC  ( x1a  x2b)  ( x1a  x3c) a  (b  c)
1  1  1  
ca
 a  b  c b  2
x1 x2 x3 a  (b  c)

ab
c   2
K  ha   kb  lc  a  (b  c)

Chem 253, UC, Berkeley

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Chem 253, UC, Berkeley

What we will see in XRD of simple


cubic, BCC, FCC?

Position
Intensity

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Structure Factor:
adds up all scattered X-ray from each lattice points in
crystal
n
Sk   e
iK d j

j 1

K  ha   kb  lc 
   
d j  x a y b z c

I ( hkl )  S k
2

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Chem 253, UC, Berkeley

X-ray scattered from each primitive


cell interfere constructively when:

e iK R  1
2d sin   n

For n-atom basis:

sum up the X-ray scattered from the whole basis

Chem 253, UC, Berkeley

 
k d
k'

di R dj
 ' 
K  k k
Phase difference: K  (d i  d j )
The amplitude of the two rays differ: iK ( d i  d j )
e

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Chem 253, UC, Berkeley

The amplitude of the rays scattered at d1, d2, d3…. are in

the ratios :
iK d j
e
The net ray scattered by the entire cell:

n
Sk   e
iK d j

j 1

I ( hkl )  S k
2

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For simple cubic: (0,0,0)

iK 0
Sk  e 1

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Chem 253, UC, Berkeley

For BCC: (0,0,0), (1/2, ½, ½)…. Two point basis

2 1   
iK  ( x  y  z )
Sk   e
iK d j iK 0
e e 2

j 1

 1  e i ( h  k l )

 1  (1) h  k l

S=2, when h+k+l even


S=0, when h+k+l odd, systematical absence

Chem 253, UC, Berkeley

For BCC: (0,0,0), (1/2, ½, ½)…. Two point basis

S=2, when h+k+l even


S=0, when h+k+l odd, systematical absence

(100): destructive

(200): constructive

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Observable diffraction
peaks

h2  k 2  l 2
Ratio

SC: 1,2,3,4,5,6,8,9,10,11,12..
Simple
cubic BCC: 2,4,6,8,10, 12….

FCC: 3,4,8,11,12,16,24….
a
d hkl 
h2  k 2  l 2

2d sin   n

Chem 253, UC, Berkeley

FCC

S=4 when h+k, k+l, h+l


all even (h,k, l all even/odd)

S=0, otherwise

S k  1  e  i ( h  k )  e  i ( h  l )  e  i ( l  k )

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Chem 253, UC, Berkeley

Observable diffraction
peaks

h k l
2 2 2

Ratio
SC: 1,2,3,4,5,6,8,9,10,11,12..

Simple BCC: 2,4,6,8,10, 12, 14….


cubic (1,2,3,4,5,6,7…)

FCC: 3,4,8,11,12,16,24….
a
d hkl 
h2  k 2  l 2

2d sin   n

Chem 253, UC, Berkeley

Observable diffraction
peaks
a
d hkl 
h k l
2 2 2
h2  k 2  l 2
Ratio
SC: 1,2,3,4,5,6,8,9,10,11,12.. 2d sin   n
BCC: 2,4,6,8,10, 12, 14….
(1,2,3,4,5,6,7…)

FCC: 3,4,8,11,12,16,24….
2
sin  
2
2
(h 2  k 2  l 2 )
4a

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Chem 253, UC, Berkeley

What we will see in XRD of simple


cubic, BCC, FCC?
sin 2  A
 0.5 ( BCC );  0.75 ( FCC )
sin 2  B

a
d hkl 
h2  k 2  l 2

Chem 253, UC, Berkeley


Ex: An element, BCC or FCC, shows diffraction
peaks at 2: 40, 58, 73, 86.8,100.4 and 114.7.
Determine:(a) Crystal structure?(b) Lattice constant?
(c) What is the element?
2theta theta sin 2  h2  k 2  l 2 (hkl)
40 20 0.117 1 (110)
58 29 0.235 2 (200)
73 36.5 0.3538 3 (211)
86.8 43.4 0.4721 4 (220)
100.4 50.2 0.5903 5 (310)
114.7 57.35 0.7090 6 (222)

a =3.18 Å, BCC,  W

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Chem 253, UC, Berkeley Reading : West Chapter 5

Polyatomic Structures

K  ha   kb  lc 
n
S k   f j ( k )e
i K d j
   
j 1 d j  x a y b z c

fj: atomic scattering factor


 No. of electrons
n n
Sk   f j e   f j e  2i ( hx  ky lz )
iK d j

j 1 j 1

Chem 253, UC, Berkeley

Simple Cubic Lattice


Caesium Chloride
(CsCl) is primitive
cubic
Cs (0,0,0)
Cl (1/2,1/2,1/2)
S k  f Cs  f Cl e i ( h  k l )

What about CsI?

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Chem 253, UC, Berkeley

(hkl) CsCl CsI


(100) 
(110)  
(111) 
(200)  
(210) 
(211)  
(220)  
(221) 
(300) 
(310)  
(311) 

Chem 253, UC, Berkeley

FCC Lattices
Sodium Chloride
(NaCl)

Na: (0,0,0)(0,1/2,1/2)(1/2,0,1/2)(1/2,1/2,0)

Add (1/2,1/2,1/2)

Cl: (1/2,1/2,1/2) (1/2,0,0)(0,1/2,0)(0,0,1/2)

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Chem 253, UC, Berkeley

S k  [ f Na  f Cl e  i ( h  k l ) ][1  e i ( h  k )  e i ( h l )  e  i (l  k ) ]

S=4 (fNa +fCl) when h, k, l, all even;


S=4(fNa-fCl) when h, k, l all odd
S=0, otherwise

Chem 253, UC, Berkeley

(hkl) NaCl KCl


(100)
(110)
(111) 
(200)  
(210)
(211)
(220)  
(221)
(300)
(310)
(311) 

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