Crystal geometry equations for XRD

D-spacings and Miller indices

Symmetry:
Cubic:
1
d
2
=
h
2
+ k
2
+ l
2
a
2
Tetragonal:
1
d
2
=
h
2
+ k
2
a
2
+
l
2
c
2
Hexagonal:
1
d
2
=
4
3

h
2
+ hk + k
2
a
2

+
l
2
c
2
Rhombohedral:
1
d
2
=
(h
2
+ k
2
+ l
2
) sin
2
+ 2(hk + kl + hl)(cos
2
cos )
a
2
(1 3 cos
2
+ 2 cos
3
)
Orthorhombic:
1
d
2
=
h
2
a
2
+
k
2
b
2
+
l
2
c
2
Monoclinic:
1
d
2
=
1
sin
2

h
2
a
2
+
k
2
sin
2

b
2
+
l
2
c
2

2hl cos
ac

Triclinic:
1
d
2
=
1
V
2

S
11
h
2
+ S
22
k
2
+ S
33
l
2
+ 2S
12
hk + 2S
23
kl + 2S
13
hl

where
S
11
= b
2
c
2
sin
2

S
22
= a
2
c
2
sin
2

S
33
= a
2
b
2
sin
2

S
12
= abc
2
(cos cos cos )
S
23
= a
2
bc(cos cos cos )
S
13
= ab
2
c(cos cos cos )
1
Unit cell volume
Symmetry:
Cubic:
V = a
3
Tetragonal:
V = a
2
c
Hexagonal:
V =

3a
2
c
2
Rhombohedral:
V = a
3

1 3 cos
2
+ 2 cos
3

Orthorhombic:
V = abc
Monoclinic:
V = abc sin
Triclinic:
V = abc

1 cos
2
cos
2
cos
2
+ 2 cos cos cos
Angle between planes (h
1
k
1
l
1
) and (h
2
k
2
l
2
)
Symmetry:
Cubic:
cos =
h
1
h
2
+ k
1
k
2
+ l
1
l
2

(h
2
1
+ k
2
1
+ l
2
1
)(h
2
2
+ k
2
2
+ l
2
2
)
Tetragonal:
cos =
h
1
h
2
+k
1
k
2
a
2
+
l
1
l
2
c
2

h
2
1
+k
2
1
a
2
+
l
2
1
c
2

h
2
2
+k
2
2
a
2
+
l
2
2
c
2

Hexagonal:
cos =
h
1
h
2
+ k
1
k
2
+
1
2
(h
1
k
2
+ h
2
k
1
) +
3a
2
4c
2
l
1
l
2

h
2
1
+ k
2
1
+ h
1
k
1
+
3a
2
4c
2
l
2
1

h
2
2
+ k
2
2
+ h
2
k
2
+
3a
2
4c
2
l
2
2

2
Rhombohedral:
cos =
a
4
d
1
d
2
V
2
[sin
2
(h
1
h
2
+k
1
k
2
+l
1
l
2
)+(cos
2
cos )(k
1
l
2
+k
2
l
1
+l
1
h
2
+l
2
h
1
+h
1
k
2
+h
2
k
1
)]
Orthorhombic:
cos =
h
1
h
2
a
2
+
k
1
k
2
b
2
+
l
1
l
2
c
2

h
2
1
a
2
+
k
2
1
b
2
+
l
2
1
c
2

h
2
2
a
2
+
k
2
2
b
2
+
l
2
2
c
2

Monoclinic:
cos =
d
1
d
2
sin
2

h
1
h
2
a
2
+
k
1
k
2
sin
2

b
2
+
l
1
l
2
c
2

(l
1
h
2
+ l
2
h
1
) cos
ac

Triclinic:
cos =
d
1
d
2
V
2
[S
11
h
1
h
2
+S
22
k
1
k
2
+S
33
l
1
l
2
+S
23
(k
1
l
2
+k
2
l
1
)+S
13
(l
1
h
2
+l
2
h
1
)+S
12
(h
1
k
2
+h
2
k
1
)]
3