N

2T ( h xd k y d l z d   )

In complex notation

eiN

  )] fei[2T ( h xdk ydl zd

 If atom B is different from atom A p the amplitudes must be weighed by the respective atomic scattering factors (f)  The resultant amplitude of all the waves scattered by all the atoms in the UC gives the scattering factor for the unit cell  The unit cell scattering factor is called the Structure Factor (F) Scattering by an unit cell = f(position of the atoms, atomic scattering factors)
F ! Structure Factor !
n hkl n

Amplitude of wave scattered by all atoms in uc Amplitude of wave scattered by an electron

iN j n

I w F2

f
j 1

f
j 1

i [2T ( h x d k y d l z d j j j )]

For n atoms in the UC

Structure factor is independent of the shape and size of the unit cell If the UC distorts so do the planes in it!!

Structure factor calculations

Simple Cubic
A

e ni ! (1) n e ( odd n ) iT ! 1 e
( even n ) iT niT

Atom at (0,0,0) and equivalent positions

! 1

!e
2

 niT

e iU

e  iU

! Cos (U )

fj e F
F2 ! f 2

iN j

fj e

i [2T ( h x d k y d l z d j j j )]

ei[2T ( h 0 k 0 l 0)]

f e0

F is independent of the scattering plane (h k l)

Atom at (0,0,0) & (, , 0) and equivalent positions

iN j

C- centred Orthorhombic

F ! fj e F! f e
0

! fj e

i [2T ( h xd k y d l z d j j j )]

i [2T ( h 0  k 0  l 0)] i[ 2 T ( h k )] 2

f e

1 1 i [2T ( h  k  l 0)] 2 2

! fe fe

! f [1  e

iT ( h  k )

]
Real

F !2f F ! f [1  e
iT ( h  k )

F2 ! 4 f 2 F2 ! 0

e.g. (001), (110), (112); (021), (022), (023)

F !0
F is independent of the l index

e.g. (100), (101), (102); (031), (032), (033)

 If the blue planes are scattering in phase then on C- centering the red planes will scatter out of phase (with the blue planes- as they bisect them) and hence the (210) reflection will become extinct  This analysis is consistent with the extinction rules: (h + k) odd is absent

 In case of the (310) planes no new translationally equivalent planes are added on lattice centering this reflection cannot go missing.  This analysis is consistent with the extinction rules: (h + k) even is present

Atom at (0,0,0) & (, , ) and equivalent positions

iN j

Body centred Orthorhombic

F ! fj e

! fj e

i [2T ( h xd k y d l z d j j j )]

F ! f ei[2T ( h 0  k 0 l 0)]  f e

1 1 1 i [2T ( h  k  l )] 2 2 2

! f e0  f e

i[ 2 T (

h  k l )] 2

! f [1  eiT ( h  k  l ) ]
Real

F !2f F ! f [1  e
iT ( h  k  l )

F2 ! 4 f 2 F2 ! 0

e.g. (110), (200), (211); (220), (022), (310)

F !0

e.g. (100), (001), (111); (210), (032), (133)

Atom at (0,0,0) & (, , 0) and equivalent positions

iN j

Face Centred Cubic

(, , 0), (, 0, ), (0, , )

F ! fj e

! fj e

i [2T ( h xd k y d l z d j j j )]

 i[ 2T ( 0 )] i[ 2T ( h  k )] i[ 2T ( k 2 l )] i[ 2T ( l  h )] 2 2 e e e F ! f e ! f [1  e iT ( h  k )  e iT ( k l )  e iT ( l  h ) ] Real

F ! f [1  e iT ( h  k )  e iT ( k  l )  e iT ( l  h ) ]
(h, k, l) unmixed

F !4f F !0

F 2 ! 16 f 2
e.g. (111), (200), (220), (333), (420)

(h, k, l) mixed

F2 ! 0
e.g. (100), (211); (210), (032), (033)

Two odd and one even (e.g. 112); two even and one odd (e.g. 122)

Mixed indices

Two odd and one even (e.g. 112); two even and one odd (e.g. 122)

Mixed indices

CASE A B

h o o

k o e

l e e

CASE A : [1  eiT ( e )  eiT (o )  eiT (o ) ] ! [1  1  1  1] ! 0 B : [1  eiT ( o )  eiT (e )  eiT (o ) ] ! [1  1  1  1] ! 0

(h, k, l) mixed Unmixed indices

F !0

F2 ! 0

e.g. (100), (211); (210), (032), (033)

All odd (e.g. 111); all even (e.g. 222)

Unmixed indices CASE A B

h o e

k o e

l o e

CASE A : [1  eiT ( e )  eiT ( e)  eiT ( e) ] ! [1  1  1  1] ! 4 B : [1  eiT ( e )  eiT (e )  eiT (e ) ] ! [1  1  1  1] ! 4

(h, k, l) unmixed

F !4f

F 2 ! 16 f 2
e.g. (111), (200), (220), (333), (420)

Na+ at (0,0,0) + Face Centering Translations p (, , 0), (, 0, ), (0, , ) Cl at (, 0, 0) + FCT p (0, , 0), (0, 0, ), (, , ) NaCl:
hk i [ 2T ( )] 2 k l i [ 2T ( )] 2 l h i [ 2T ( )] 2

i[ 2T ( 0 )] F ! f Na  e e e e  l k i[ 2T ( h )] i[ 2T ( k )] i[ 2T ( 2 )] i[ 2T ( h 2 l )] 2 2 f Cl  e e e e
F ! f Na  [1  e iT ( h  k )  e iT ( k  l )  e iT (l  h ) ]  f Cl  [e iT ( h )  e iT ( k )  e iT (l )  e iT ( h  k  l ) ] F! f f [1  e iT ( h  k )  e iT ( k  l )  e iT ( l  h ) ]  a
l

Face Centred Cubic

e iT ( h  k l ) [e iT (  k l )  e iT (  l  h )  e iT (  h  k )  1]
a

F ![ f

f

l

e iT ( h  k l ) ][1  e iT ( h  k )  e iT ( k  l )  e iT (l  h ) ]

F ![ f

a

f

l

e iT ( h  k l ) ][1  e iT ( h  k )  e iT ( k  l )  e iT (l  h ) ]
Zero for mixed indices
CASE A B h o o k o e l e e

F ! [Ter  1][Ter  2]
Mixed indices Mixed indices

CASE A : Term  2 ! [1  e iT ( e )  e iT ( o )  e iT ( o ) ] ! [1  1  1  1] ! 0 B : Ter  2 ! [1  e iT ( o )  e iT ( e )  e iT ( o ) ] ! [1  1  1  1] ! 0

(h, k, l) mixed

F !0

F !0

e.g. (100), (211); (210), (032), (033)

Unmixed indices

Unmixed indices CASE A B

h o e

k o e

l o e

CASE A : Ter  2 ! [1  e iT ( e )  e iT ( e )  e iT ( e ) ] ! [1  1  1  1] ! 4
B : Ter  2 ! [1  e iT ( e )  e iT ( e )  e iT ( e ) ] ! [1  1  1  1] ! 4

(h, k, l) unmixed

F ! 4[ f

a

f

l

e iT ( h  k  l ) ]
e.g. (111), (222); (133), (244)

F ! 4[ f

a

 f Cl  ]

If (h + k + l) is even

F 2 ! 16[ f

a

 f Cl  ]2
e.g. (222),(244)

F ! 4[ f

a

 f Cl  ]

If (h + k + l) is odd

F 2 ! 16[ f

a

 f Cl  ]2

e.g. (111), (133)