Reciprocal Space

H. Garmestani
Ref: Use of Reciprocal Lattice Concepts in Powder
Diffraction Analysis, By R. J. Young

Outline:
Intro
Concept of Reciprocal Lattice
Reciprocal Space
Lattice (Laue) conditions
 Intro ( ) ∫
f ( a) K =
atom
( a)
ρatom ( )
x e− iK ⋅x d 3 x

• The amplitude of scattering providing us with the observed

intensity, is a function of S. The amplitude is then the
Fourier Transform of the scattering density.
N1 −1 N 2 −1 N 3 −1
iK .rj
F crystal (K ) = [∑ f j (K )e ][ ∑ eiK .n1a ∑ e iK .n2 b
∑ e iK .n3 c
]
rj n1 = 0 n2 = 0 n3 = 0
StructureFactor LatticeSum
where,

Rn = n1a1 + n2 a2 + n3a3
or, Where, f is the atomic form factor

#  iQ.ro & N1 −1  2
N −1 N 3 −1
Crystal iQ.n1 a1 iQ.n2 a2
F (Q) = % ∫ ρ(ro )e dVro ( ∑ e ∑ e ∑ eiQ.n3 a3
%$Vro (' n1 = 0 n2 = 0 n3 = 0
 Reciprocal Space
• Unless the following condition is satisfied, he sum will in
the order of unity,
K = ( 2π / λ ) S
• Or,
S.Rn = (int eger)

Rn = n1a1 + n2 a2 + n3a3
• Where, (ai’s are the basis vector of the lattice). The
solution can be found by introducing the concept of
Reciprocal Space
 Concept of Reciprocal Lattice
• A tool to treat all geometric features of diffraction.
• Reciprocal: for every set of Bragg planes of spacing d
there corresponds a reciprocal lattice point a distant 1/d
from the origin of the reciprocal space.
• Mathematically:
• Reciprocal lattice can be represented by a set of basic
translation vectors bj
– Direct lattice space ai, then, ai.bj=dij
– Where ai are the unit vectors in the real Space
Rn and bi are the unit vector in the reciprocal
space of S.
 Concept of Reciprocal Lattice

• F(S) is related to observed intensity

• S is the position vector in S space, or
• Fourier Transform Space
• Reciprocal Space of Crystals (also known as frequency space in
electrical engineering)
• Use of Laue-Ewald approach
• Laue Conditions: Restrictions placed on S/l by the
conditions that must be satisfied for diffraction to occur,
there is also a wavelength condition
Reciprocal Space -Reciprocal Lattice

• Reciprocal Lattice Space bj from ai ai .b j = δij

 a2 xa3 a2 xa3
b1 = =
a1.a2 xa3 VUC
 a3 xa1 a2 xa3
b2 = =
a1.a2 xa3 VUC
 Laue (Lattice conditions)

• Consider an infinite straight line of equally spaced points.

• a is the spacing between two adjacent points
• a is also characterizes the spatial periodicity in the array.
• a is the translation vector for the one dimensional lattice

so a

s
 Laue (Lattice conditions)

• so is the unit vector in the direction of the incident

beam
• s is the unit vector in the direction of the scattered
radiation
• The condition for reinforcement in the scattered
beams is
a.s − a.so = n1λ
so
r
a

v
s
 Laue (Lattice conditions)

• The condition for reinforcement in the scattered

beams is  
a.s − a.so = n1λ
• We get the first Laue condition as:
a (s − so ) a (S ) n1
. = . =
a λ a λ a
- This equation shows that in order for constructive
interference to occur, the projection of S /l onto a line
parallel to a must be in unit of 1/a.
-note the upper and lower cases
 Reciprocal Space

• Laue condition specifies that the vector S / λ on one
or another of a set of planes normal to a
 
a & S # n1
.$$ !! =
a %λ" a
 Second Laue Condition
• Now let’s add the periodicity introduced by b in
the reciprocal lattice
 
b & S # n2
.$$ !! =
b %λ" b
 First and Second Laue Conditions

• For both conditions to satisfy is that
S /λ shall
terminate simultaneously
r on one of the planes
normal to b and on one of those normal to a

b " S % n2
.$ ' =
b # λ& b
 
a & S # n1
.$$ !! =
a %λ" a
 Third Laue Condition
• Now consider the thirddimension supported by
r vector c
the translation
b

c
 Satisfying Laue Conditions
- S / λ shall
terminate simultaneously on one of the
planes normal to a , b and c .
a & S # n1
$$ !! =
a%λ" a
b & S # n2
$$ !! =
b%λ" b
c & S # n3
$$ !! =
c%λ" c
 Bragg’s Law
• It may be summarized as:
S = 2sin θ
• Which we already knew. S / λ is proved to be equal to 1/d if n1=h, n2=k,
n3=l, where hkl are the Miller indices of a Bragg reflection, then

*
• Where dhkl is a reciprocal-space position vector locating the hkl plane.

*
S / λ = 1/d
 Bragg’s Law

• (Remember Bragg’s Law in real space)

• Define 2q as the angle between the incident and
scattered beams, then Diffracted beam

Incident Radiation Portions of

Reciprocal lattice
s
λ S
λ
so
S 1 λ
= 2sinθ
λ λ
Origin of reciprocal lattice
 Reciprocal Space

• Consider the reciprocal lattice based on the Ewald sphere

* * * *
r = n1 a + n 2 b + n 3 c
- Consider the crystal lattice plane (hkl) c /l r*
closest but not through the origin b /k
of the direct lattice.
a /h
- Now Find n1, n-2, n3 which causes
*
to be perpendicular to this plane r

r * .AB = r * .BC = 0

* "b a% *"c b%
r .$ − ' = r .$ − ' = 0
# k h& # l k&
 Reciprocal Space

• Looking for conditions where both of the following equations are valid

* * #% b a &
*
(n1a + n 2 b + n3 c ). − =0
$ k h'
* * #% c b &
* c /l r*
(n1a + n 2 b + n3 c ). − =0
$l k' b /k
• For the first equation, remember that
a /h

* b xc * *
a = a i .bj = δ ij ai .b j = δij
a .b xc
 Reciprocal Space

• Looking for conditions where both of the following equations are valid

b xc a xc b xa #% b a &
(n1 + n2 + n3 ). − =0
(b xc ).a (a xc ).b (b xa ).c $ k h '
b xc b a xc a b xa a
. = . = . = ...= 0,
(b xc ).a h (a xc ).b h (b xa ).c h

• And we get,

c /l r*
n2 n1 b /k
=
k h a /h
 Reciprocal Lattice Vector
• The latticed vectors are not parallel to the direct lattice translation
 for the orthogonal systems)
vectors (only 
• a
Consider c not to be perpendicular to and b. Then it is obvious
that the reciprocal lattice of c is not parallel to c.
This image cannot currently be displayed.
* 1c
c =
cos δ
v*
c

c
δ

a
b
 Reciprocal Lattice

c
c*
b b*
a
a*
Reciprocal Space -Reciprocal Lattice
*
ai .a j = 2πδ ij
• Reciprocal Lattice Space a*j (for Q) from ai

* a2 xa3
a = 2π
1
a1 .a2 xa3
* a3 xa1
b 2 = 2π
a1 .a2 xa3
Then, any vector in the reciprocal Space can be
written as
G = ha1* + ka2* + la3*
Such that G=Q
 Reciprocal lattices
• For the 3D example:
– FCC lattice a  
a1 = ( y + z ),
2
a  
a2 = ( x + z ),
2
a  
a3 = ( y + x),
2

Now using the previous equations, we

get FCC
  
* 4 π x y z
a1= (− + + ),
a 2 2 2
  
4π x y z
a*2 = ( − + ),
a 2 2 2
  
* 4 π x y z
a3 = ( + − ),
a 2 2 2
 Ewald Sphere

• A useful way to visualize diffraction in

reciprocal Space
• Take the monochromatic beam in the
following
 Inter-planar spacing

• For all lattices:

d
1
2
=
V
1
2
S (
11 h 2
+ S 22 k 2
+ S 33 l 2
+ 2 S12 hk + 2 S 23 kl + 2 S 31lh )

V = abc (1 − cos 2
α − cos 2 β − cos 2 γ + 2 cos α cos β cos λ )

S11 = b 2 c 2 sin 2 α

S12 = abc 2 (cosαcos β − cos γ )

S23 = a 2 bc (cos β cos γ − cos α)
S31 = ab 2 c (cos γ cos α − cos β )
 Inter-planar Spacing
1 ⎛⎜ h ⎞⎟ ⎛⎜ k ⎞⎟ ⎛⎜ l ⎞⎟
2 2 2

• For an orthorhombic lattice: 2 = ⎜⎜ ⎟⎟ + ⎜⎜ ⎟⎟ + ⎜⎜ ⎟⎟

d ⎝a⎠ ⎝b⎠ ⎝c⎠

[ ]
1 1 2
• For a cubic lattice: = h + k 2
+ l 2

d 2 a2

• From Brag’s law: nλ = 2d sin θ

• Then, n 2 λ2 = 4d 2 sin 2 θ
• And
n 2λ 2 2
sin θ =
2
2
(h + k 2
+ l 2
)
4a
 The basis for reciprocal space

• According to Brag’s law:

nλ = 2d sin θ
• The angles for diffraction are inversely proportional to the
interplanar spacing
nλ
sin θ =
Also, 2d
−1≤ sin θ ≤1
nλ 1 2
≤1 or ≤
2d d λ
 Vector Representation of the
Brag’s law
1 2
≤
d λ

Based on the argument in the last page 2/λ should

define a limiting sphere in a 3-dimensional space
covering all variations of 1/d
 Wavelength Condition
• S is the difference between and S
– so is the wavelength of in the λ s so
scattering material (crystal) =
- λ is the wavelength outside it
λ λo
0
• Or, S / λ starting at the origin of the
reciprocal space (at the tip of so / λ
s /λ
must terminate somewhere on this
sphere of radius 1 / λ . This is called
the “Ewald Sphere” so / λ
 Ewald Sphere
• The sphere with the radius of
s s0
=
λ λo
• This is called the “Ewald
Sphere”. The origin of the s /λ
reciprocal space is at the tip of
the so / λ so / λ
O
 Example
• Consider a simple orthorhombic crystal , a1=2.0A,
a2=1.0A, a3=3.0A.
• The corresponding reciprocal lattice vectors are:
– b1=1/a1=0.5A-1,
– b2=1/a2=1.0A-1,
– b3=1/a3=0.33A-1,
a2
a1
a3
 Orthorhombic Crystal
• In the direct space for the
diffraction to occur, consider a 2A
monochromatic CuKa radiation
( λ=1.54 A). 1A
• For 100 reflection d=2A and So
from Bragg law: λ = 2d sin θ
we have

2θ
−1
θ = sin (λ / 2d ) = 22.64
a2
S

a3

a2 a1
a3

a1
 Orthorhombic Crystal
Reciprocal Lattice space
q=22.64, S/l=0.649A-1
0.5A-1
•
2A

030
1A-1
1A

So

020

Ewald sphere

2θ
010 310

so/λ s/λ
a2
S
b2
100 200 300
origin

a1
a3 b1
b3
Direct space Reciprocal Lattice space
 Orthorhombic Crystal
Reciprocal Lattice space
0.5A-1
• S is parallel to the diffracted
beam in the direct space.
• The size of the Ewald sphere 030
1A-1
radius remains the same
(1/l) but the angle q will
change and that brings the 020
Ewald sphere in contact with
200 and others. Ewald sphere

• Only diffractions from 100, 310

010
200, 110, 010,… are
possible since they are so/λ s/λ Limiting Sphere

within the limiting sphere

b2
(radius= 2/l). 300
100 200
origin

Only the (hk0) planes

b1
b3
 Useful Web site

• http://www.physicsforums.com/showthread.
php?t=602160