Reciprocal Lattice Vectors
Reciprocal Lattice Vectors
Reciprocal Lattice Vectors
a
d hkl
h2 k 2 l 2
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 ' ) 2m
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Reciprocal Lattice
'
2 k
k n
d
R R n1 a n2 b n3 c
2
R ( n n ) 2m
'
R ( k k ) 2m
'
Correspond to plane wave:
e i R( k k ' )
e i 2m 1
'
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
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Reciprocal Lattice
'
k
d
K
R k
ei R( k k ) 1
'
Laue Condition
'
K k k Reciprocal lattice vector
Reciprocal Lattice
e iK R 1 For all R in the Bravais Lattice
Primitive vectors
a b c
bc
a 2
a (b c)
ca
b 2
a (b c)
ab
c 2
a (b c)
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Reciprocal Lattice
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 )
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1
a1 a( x y )
2
1
a2 a( z y )
2
1
a3 a( z x )
2
0.53a
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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
bc 4 1
a 2 ( y z x)
a (b c) a 2
ca 4 1
b 2
a (b c) ( x z y) BCC
a 2
ab 4 1
c 2
( x y z )
a (b c) a 2
Reciprocal Lattice
BCC FCC
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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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2 2 2
a b c
x1 x2 x3
x3c A
C x1a
bc
a 2
K AB AC ( x1a x2b) ( x1a x3c) a (b c)
1 1 1
ca
a b c b 2
x1 x2 x3 a (b c)
ab
c 2
K ha kb lc a (b c)
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Position
Intensity
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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e iK R 1
2d sin n
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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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
iK 0
Sk e 1
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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
(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
FCC
S=0, otherwise
S k 1 e i ( h k ) e i ( h l ) e i ( l k )
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Observable diffraction
peaks
h k l
2 2 2
Ratio
SC: 1,2,3,4,5,6,8,9,10,11,12..
FCC: 3,4,8,11,12,16,24….
a
d hkl
h2 k 2 l 2
2d sin n
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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a
d hkl
h2 k 2 l 2
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
j 1 j 1
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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)
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