Lecture 6

Crystal Geometry
and
Structure
Determination

Miller Indices of directions and

planes
William Hallowes Miller
(1801 1880)
University of Cambridge

Miller Indices of Directions

1. Choose a point on the direction as
z
the origin.
2. Choose a coordinate system
with axes parallel to the unit cell
edges.
y
3. Find the coordinates of another
point on the direction in terms of
a, b and c
1a+0b+0c
x
1, 0, 0
4. Reduce the coordinates to smallest integers.
1, 0, 0
5. Put in square brackets [100]
Note that we use separator only when one of them in double
digits

[100]

All parallel directions pointing

in same direction will have the
same Miller indices

Miller Indices of Directions (contd.)

z

OA=1/2 a + 1/2 b + 1 c

1/2, 1/2, 1
[1 1 2]
y

O
P

PQ = -1 a -1 b + 1 c

-1, -1, 1
__
[111]

x
-ve steps are shown as bar over the number

Some important directions in cubic lattice

Draw [221] direction

Family of Directions
Direction which looks physically identical but not parallel
to some other direction comes under family of directions
A set of directions related by symmetry operations
of the lattice or the crystal is called a family of directions
For instance properties measured along these directions
would be same owing to the symmetry of the crystal
Take an example of Cubic-F, face diagonals
All the equivalent directions can be represented by <u v w>

Miller indices of a family of symmetry related directions

uvw = [uvw] and all other directions related to [uvw] by the
symmetry of the crystal

[001]

Cubic

Tetragonal

[010]
[010]

[100]

100 cubic = [100], [010], [001]

[100]

100 tetragonal= [100], [010]

Family of directions
These directions are very important for cubic lattice
when we will talk about properties
Index

Number in the family for cubic

lattice

<100>

3x2=6

<110>

6 x 2 = 12

<111>

4x2=8

Negatives (opposite directions)

Miller Indices for planes

Miller Indices for planes

1. Select a crystallographic
coordinate system with origin not
on the plane

2. Find intercepts along axes in

terms of respective lattice
O

x
Octahedral plane

parameters 1 1 1

3. Take reciprocal 1 1 1
4. Convert to smallest integers in
the same ratio 1 1 1
5. Enclose in parenthesis (111)

Again note that there is no separator

Miller Indices for planes (contd.)

z

Plane

ABCD

OCBE

origin

O*

intercepts 1

reciprocals 1 0 0
A

B
O

O*
y

D
x

C
x

Miller
Indices

(1 0 0)

Zero
represents
that the plane
is parallel to
the
corresponding
axis

1 -1

1 -1 0

(1 1 0)
Bar
represents
a negative
intercept

Crystallographically equivalent planes:

Family of planes
All members physically identical but
not parallel to one and other.
Planes related with symmetry operation

Miller indices of a family of symmetry related planes

{hkl }

= (hkl ) and all other planes related to (hkl ) by the

symmetry of the crystal

All the faces of the cube

are equivalent to each
other by symmetry
Front & back faces: (100)
Left and right faces: (010)
Top and bottom faces: (001)

{100} = (100), (010), (001)

Miller indices of a family of symmetry related planes

z

Cubic

Tetragonal

y
x
{100}cubic = (100), (010), (001)

x
{100}tetragonal = (100), (010)
(001)

CUBIC CRYSTALS
[111]

[hkl] (hkl)

(111)

Angle between two directions [h1k1l1] and [h2k2l2]:

cos

h1h2 k1k2 l1l2

2
h1

2
k1

2
l1

2
h2

2
k2

2
l2

Weiss zone law

Not in the textbook

If a direction [uvw] lies in a plane (hkl) then

uh+vk+wl = 0
True for ALL crystal systems
(hkl)

INTERPLANAR SPACING
Interplanar spacing
between successive dhkl
(hkl) planes passing
through the corners of
the unit cell

cubic
d hkl

a
h 2 k 2 l 2

z
E

d100 a

d1 1 0

(100)
x

a
2

Summary of Notation convention

for Indices
[uvw] Miller indices of a direction (i.e. a set of parallel
directions)
(hkl) Miller Indices of a plane (i.e. a set of parallel planes)
<uvw> Miller indices of a family of symmetry related
directions
{hkl} Miller indices of a family of symmetry related planes
No separators are allowed in MI of directions and planes
Unless the magnitude is in double digit

Structure Determination

How do we determine the structure of a piece

of crystalline solid?

We often say something is Cubic-F.

You can probe the atomic arrangements by Xray diffraction (XRD)

How Characteristic X-rays are generated??

Characteristic X-rays
are produced by
electron transitions
between the electron
shells.
25

X-rays: Characteristic
Radiation, K
Target (Anode)
Mo
Cu
Co
Fe
Cr

Wavelength,
0.71
1.54
1.79
1.94
2.29

Note that wavelength is typically ranging between

1-2