Reciprocal Space

Interplanar distances and angles

The interplanar distance d
hkl
is defined to be the distance from
the origin of the unit cell to the (hkl) plane nearest the origin along
the normal to the plane, i.e. the perpendicular distance from the
origin to the plane.


The angle between two sets of lattice planes is
defined to be the angle between the normals to the two planes.

Consider the three vectors, p
1
, p
2
, and p
3
a c p
c b p
b a p
3
2
1
h l
l k
k h
1 1
1 1
1 1
=
=
=
Since they are parallel to the plane, the
cross product of any two is normal
(perpendicular) to the plane.
a c c b b a
p p n
2 1
+ + =
=
lh kl hk
1 1 1
If we find the unit normal, n/|n|, and take its dot product with any
vector, t, that terminates on the plane, we get the interplanar
distance, d
hkl
.
We can also take the dot products of a pair of these normals to
determine the angle between the normals.
Computationally this is not that easy,
unless the crystal axes are all
orthogonal, so we take a different
approach.
Orthorhombic System
All angles are 90, so the cross products are easily calculated.
j a c i c b k b a ac bc ab = = =
and
2 2 2
|
.
|

\
|
+
|
.
|

\
|
+
|
.
|

\
|
=
+ + =
hk
ab
hl
ac
kl
bc
hk
ab
hl
ac
kl
bc
n
k j i n
Orthorhombic System
Now take the simplest vector that terminates on the plane:
i t
h
a
=
2 2 2
2 2 2
0 0

|
.
|

\
|
+
|
.
|

\
|
+
|
.
|

\
|
=
|
.
|

\
|
+
|
.
|

\
|
+
|
.
|

\
|
(
(
(

=
hk
ab
hl
ac
kl
bc
hkl
abc
hk
ab
hl
ac
kl
bc
h
a
n t
hk
ab
hl
ac
kl
bc
Orthorhombic System
Simplifying and squaring
2 2 2
2
1
|
.
|

\
|
+
|
.
|

\
|
+
|
.
|

\
|
=
c
l
b
k
a
h
d
hkl
a c c b b a n + + =
lh kl hk
1 1 1
Lets look back at our normal to the plane equation
Multiply by hkl
b a a c c b
a c c b b a n
+ + =
+ + =
l k h
k h l hkl
Divide by the volume
V
l
V
k
V
h
V
hkl b a a c c b
n

+

=
Consider just the last term of this equation with l = 1.
V
b a
axb is a vector perpendicular to the a-b face with length equal to
the surface area contained in the a-b face. So
001
1
d V
=
b a
This is a useful result and from it two quantities can be identified,
a reciprocal cell spacing, c*, and a reciprocal lattice spacing,
d
001
*. These two quantities have units of reciprocal ngstroms.
b a c
b a


= = =
001
*
001
*
1
d
d c
And we can the define
c b a
c b


= = =
100
*
100
*
1
d
d a
a c b
a c

= = =
010
*
010
*
1
d
d b
Useful Relationships
| cos
* *
c c = c c
By definition
001
*
1
d
= c
By geometry
| cos
001
c d =
So
1
*
= c c
And by analogy
1
*
= a a 1
*
= b b
Additional Useful Relationships
Because by definition a reciprocal space
axis is perpendicular to two of the other
real space axes, the following are true.
0 b c
0 a c
0 c b
0 a b
0 c a
0 b a
=
=
=
=
=
=
*
*
*
*
*
*
These new reciprocal lattice axes can be used to define
reciprocal lattice vectors, hkl, just as our regular basis set can
be used to define translation vectors, UVW.
* * * *
c b a d l k h
hkl
+ + =
In fact the similarities extend to our calculations of
distances and angles:
| | | |
cos
1
*
*
2
* * *
2 1
2 1
hkl
*
hkl
hkl
*
hkl
hkl
hkl hkl hkl
*
hkl
d
d d
d d
d d d d

=
= =
o
Construction of Reciprocal Lattice
1. Identify the basic planes in the direct space lattice, i.e.
(001), (010), and (001).
2. Draw normals to these planes from the origin.
3. Mark distances from the origin along these normals
proportional to the inverse of the distance from the
origin to the direct space planes
Above a monoclinic direct space lattice is transformed (the b-
axis is perpendicular to the page). Note that the reciprocal
lattice in the last panel is also monoclinic with |* equal to
180|.
The symmetry system of the reciprocal
lattice is the same as the direct lattice.
Reciprocal Metric Tensor
The reciprocal metric tensor exists and is defined in an analogous
manner to the direct space metric tensor.
(
(
(

=
2 * * * * * * *
* * * 2 * * * *
* * * * * * 2 *
*
cos cos
cos cos
cos cos
c c b c a
c b b b a
c a b a a
G
o |
o
|
The good news is that G* can be recovered from G:
1 *
= G G
Using the reciprocal metric tensor makes calculation of d-
spaces remarkably easy.
| |
(
(
(

=
l
k
h
G l k h
d
hkl
*
2
1
| |
(
(
(

=
2
2
2
1 1 1 2 1
W
V
U
G W V U t t
Compare to
And also interplanar angles:
( ) | |
* *
2
*
1
2 1
cos
hkl hkl
d d
l
k
h
G l k h
(
(
(

|
|
|
.
|

\
|
=
Calcite Example
Trigonal
a = 4.990, c = 17.061
058613 . 0
1
23140 . 0
cos
1
*
* *
= =
= = =
c
c
a
b a

(
(
(

=
034354 . 0 0 0
0 053546 . 0 026773 . 0
0 026773 . 0 053546 . 0
*
G
What is the Angle Between (1014) and (1104)
| |
2 - * 2 *
4 10
108514 . 0
4
0
1
4 0 1 =
(
(
(

G d
*
4 1 1
-1 *
4 10
32941 . 0

= = d d
These two spacings are the same because they are
related by three-fold symmetry.
Calcite Example(continued)
Calcite Example(continued)
| |
2 - * *
4 1 1
*
4 10
028195 . 0
4
1
1
4 0 1 =
(
(
(

G d d
=
|
.
|

\
|

=
|
|
.
|

\
|

=

94 . 74
32941 . 0 32941 . 0
028195 . 0
cos
cos
1
*
4 1 1
*
4 10
*
14 1
*
4 10 1
d d
d d

So
The following show common direct space reciprocal space
relationships and equations to calculate d-spaces. These are
normally found in symmetry/crystallography texts and are
listed by crystal system.

However, remembering a couple of simple facts about the
metric tensor and its inverse leads to the same results.
Direct Space to Reciprocal Space
Reciprocal Space to Direct Space
Dspace Equations