Crystallographic Notation &

Simple Crystal Structures

Sarah Haigh
Sarah.haigh@manchester.ac.uk

Crystalline and amorphous states

Crystal structure - lattice and motif
Lattice directions, lattice vectors, lattice planes
Miller indices
Zones, directions lying parallel to planes
Weiss zone law
Examples of crystal structures
Atomic Packing Factors

Resources
Books
C Hammond The Basics of Crystallography and Diffraction OUP 2001
Barratt C and Massalski T Structure of Metals Pergamon
Phillips F An Introduction to Crystallography Oliver & Boyd
Kelly A and Groves G Crystallography and Crystal defects Longmans
H-R Wenk and A Bulakh Minerals Their constitution and Origin CUP
Websites

http://www.doitpoms.ac.uk/tlplib/miller_indices/index.php

http://www.doitpoms.ac.uk/tlplib/crystallography3/index.php

http://ocw.mit.edu (and search for crystallography)

Also crystallography software on cluster:

EPS/MSCI/Eart Sci & crystallography
Site licenced appl/learning & teaching/matter 2.1

Structure Property Relationships

strength
hardness
corrosion properties
fracture toughness
erosion
response to geological
pressures and temperatures
mechanical, magnetic,
optical and electronic
properties.

structures at
the atomic
level.

X- ray, neutron, electron

diffraction, electron
microscopy

Engineering - choice of material for design;

influence of fabrication parameters (eg temperature,
pressure) upon properties.
Earth Sciences - properties and behaviour of minerals, rocks
and soils (erosion, leaching, the response of the earths
mantle and crust to high pressures and temperatures).

The Crystalline State

We start by distinguishing crystalline and amorphous materials which have

fundamental differences at the atomic level.
Crystalline materials such as metals, ceramics and many other important
engineering and materials
have an ordered arrangement of atoms
the atoms stack together to form regular networks
the atomic arrangement is often reflected in the macroscopic geometry
of crystals.

Amorphous or glassy materials such as soot, window glass and some

polymers have a more random arrangement of atoms.

Materials such as metals and ceramics are generally made up of many

small crystals and are described as polycrystalline.

In order to differentiate between different crystalline structures, we need to

understand the language of crystallography. Like all languages there are
certain rules, and words with specific meanings. The more clearly you
understand these rules and the meaning of the words, the easier you will
find crystallography.

Phases of Matter
Matter

GASES

LIQUIDS
and LIQUID
CRYSTALS

SOLIDS

Condensed Matter actually includes both

of these. Well focus on Solids!

Gases

Gases have atoms or molecules that do not bond to

one another in a range of pressure, temperature and
volume.
These molecules havent any particular order and
move freely within a container.

Liquids & Liquid Crystals

Similar to gases, Liquids have no atomic/molecular order

and they assume the shape of the containers.
Applying low levels of thermal energy can easily break
the existing weak bonds.
Liquid Crystals have mobile
molecules, but a type of long range
order can exist; the molecules have
a permanent dipole. Applying an
electric field rotates the dipole and
establishes order within the
collection of molecules.
7

Amorphous Solids

Amorphous (Non-crystalline) Solids are composed of

randomly orientated atoms, ions, or molecules that do
not form defined patterns or lattice structures.
Amorphous materials do not have any long-range order,
but they have varying degrees of short-range order.
Examples of amorphous materials include amorphous
silicon, many polymers, & glasses.

Periodic Arrays of Atoms

Experimental evidence of periodic structures. (See Fig. 1.)
The external appearance of crystals gives some clues to this.
Fig. 1 shows that when a crystal is cleaved, we can see that
it is built up of identical building blocks. Further, the early
crystallographers noted that the index numbers that define
plane orientations are exact integers.

Cleaving a crystal

Crystalline Solids

A Crystalline Solid is the solid form of a substance in

which the atoms or molecules are arranged in a
definite, repeating pattern in three dimensions.
Single crystals, ideally have a high degree of order, or
regular geometric periodicity, throughout the entire
volume of the material.

Crystal Lattice
An infinite array of points in space in which the environment of each
point is identical
NOT simply a regular array of points.

Lattice

Lattice

Array

The Mesh and Unit Mesh

The Mesh = An arrangement of lines which joins the lattice points.
The unit Mesh = One unit which, when repeated, makes up the mesh.

Non-Primitive Mesh

Primitive Mesh

Unit Mesh

Crystal Lattice
An infinite array of
points in space in
which each point has
identical surroundings
to all others.
The points are arranged
exactly in a periodic
manner.

2 dimensional example
y

b
O

Lattice vectors a & b

14

 An Ideal Crystal An infinite periodic repetition of

identical structural units in space.
The simplest structural unit we can imagine is a single
atom. This corresponds to a solid made up of only one
kind of atom An elemental solid.
However, this structural unit could also be a group of
several atoms or even molecules.
This simplest structural unit for a given solid is called the
Basis (or motif).

The Basis (Motif)

The Basis (or Motif) = The repeating unit of the pattern,
e.g. the arrangement of atoms (or molecules) which is placed
at each of the lattice points to obtain the crystal structure
Crystal Lattice

+ Basis

= Crystal Structure

A two-dimensional lattice with

different choices for the basis

The same crystal is obtained wherever the motif is placed

around each lattice point; the only requirement is that the
same position is chosen every time

Crystalline Periodicity
Crystal Lattice + Basis (Motif) Crystal Structure

Crystal Structure
Lattice

Basis

Crystal Lattice

An infinite array of points in

space.
Each point has identical
surroundings to all others.
Points are arranged exactly
in a periodic manner.
Looks the same from
whichever point you view it.
Lattice invariant under
translation

y
B

b
O

Crystal Structure

Don't mix up atoms with

lattice points

Lattice points are

infinitesimal points in
space

Lattice points do not

necessarily lie at the
centre of atoms

Crystal Structure = Crystal Lattice

+ Basis

The five planar 2D lattices

Rectangular p

Rectangular c

Oblique p

a b; general
Square p

a b; = 90o

a b; = 90o

Hexagonal p

a = b; = 120o

a = b; = 90o

p = primitive
c = centred

The five planar 2D lattices

Why not choose a primitive cell for rectangular?
Rectangular c

Oblique?

a b; = 90o
We can but it does not reflect the symmetry of the lattice We choose a
larger unit cell and a centred lattice because 90 angles are easiest!

Unit Cell in 2D

A repeatable unit of the crystal (group of atoms, ions or

molecules), which when stacked together with pure
translational repetition reproduces the whole crystal.

2D Unit Cell example -(NaCl)

We define lattice points ; these are points with identical

environments

Choice of origin is arbitrary - lattice points need not be

atoms - but unit cell size should always be the same.

This is also a unit cell it doesnt matter if you start from Na or Cl

- or if you dont start from an atom

This is NOT a unit cell even though they are all the same empty space is not allowed!

Why can't the blue triangle

be a unit cell?

The Space Lattice and Unit Cells

Atoms, arranged in repetitive 3-Dimensional pattern, in

long range order (LRO) give rise to crystal structure.
Properties of solids depends upon crystal structure and
bonding force.
An imaginary network of lines, with atoms at intersection
of lines, representing the arrangement of atoms is called
space lattice.
Unit cell is that block of
Space Lattice
atoms which repeats itself
to form space lattice.

Unit Cell

Crystal Systems and Bravais

Lattices
Only seven different types of unit cells are
necessary to create all point lattices.
According to Bravais (1811-1863) fourteen
standard unit cells can describe all
possible lattice networks.
The four basic types of unit cells are

Simple

Body Centered

Face Centered

Base Centered

The 14 Bravais Lattices.

7 primitive Lattices
Others generated
(a) placing a lattice point in
the centre of some primitive
unit cells (I)
(b) placing lattice points in
the middle of faces (F and
C)

Unit Cell

The unit cell and, consequently,

the entire lattice, is uniquely
determined by the six lattice
constants: a, b, c, , and .

Only 1/8 of each lattice point in a

unit cell can actually be assigned
to that cell.
Each unit cell in the figure can be
associated with 8 x 1/8 = 1 lattice
point.

Primitive Unit Cell and Vectors

A primitive unit cell is made of

primitive translation vectors a1 ,a2,
and a3 such that there is no cell of
smaller volume that can be used as
a building block
for crystal
structures.

A primitive unit cell will fill space by

repetition
of
suitable
crystal
translation vectors. This defined by
the parallelpiped a1, a2 and a3. The
volume of a primitive unit cell can
be found by
Cubic cell volume = a3

V = a1.(a2 x a3)

(vector products)

2D Lattice Vectors
R = Ua + Vb
R = -a + -2b
b

r
Notation for vectors: a or a or a

2D Lattice Directions
The direction joining the origin to the points u,v; 2u,2v defines a row of
points [u v] .
The symbol [u v] is used for any direction parallel to this line.

[1 3]
a

[1 1]
[1 1]

Lattice Direction Symmetry

UV = [UV ] = UV = UV = UV
[0-1]
a
b

[-10]

[10]

[01]

3D LATTICES
Lattice Points.
A lattice point n,m,p is used to denote a lattice point at na + mb +pc
(with n, m, p necessarily integers) and where a, b, c are the lattice vectors.
z

Unit cell.

Unit cell.
Unit cell when repeated on lattice, fills 3D mesh

Primitive
Contains Only One lattice Point

3D Lattice Directions
R = Ua + Vb + Wc defines a direction [UVW].
Symmetry related directions <UVW>

y
L
P

2. Express these fractions as a ratio

of whole numbers and write these in
square brackets e.g. [102].

b
O

Direction OL
1. Write down the coordinates for a
point (any) along this direction e.g. P
in terms of fractions of the lengths a,
b, c.
The Coordinates of P are 1/2, 0, 1.

x R = 1.a + 0.b + 2.c

OL

Note : Any point will do e.g. Q with coordinates , 0, still gives [102]

Examples of Crystal Directions

210

X=1,Y=,Z=0
[1 0]
[2 1 0]

Examples of Crystal Directions

X=1,Y=0,Z=0

[1 0 0]
X = -1 , Y = -1 , Z = 0

[110]

Examples of Crystal Directions

We can move vector to the origin.

X =-1 , Y = 1 , Z = -1/6
[-1 1 -1/6]
[6 6 1]

Crystal Planes
We need a similarly precise way of defining planes in a crystal.

Within a crystal lattice it is possible to identify sets of equally

spaced parallel planes. These are called lattice planes.

The set of
planes in
2D lattice.

b
a

Equation for a Plane

http://mathworld.wolfram.com/Plane.html

Miller Indices
Miller Indices are a symbolic vector representation for the
orientation of an atomic plane in a crystal lattice and are
defined as the reciprocals of the fractional intercepts
which the plane makes with the crystallographic axes.
To determine Miller indices of a plane, take the following
steps;
1) Determine the intercepts of the plane along each of
the three crystallographic directions
2) Take the reciprocals of the intercepts
3) If fractions result, multiply each by the denominator of
the smallest fraction

2D Lattice Planes
The set of parallel planes which intersect the x-axis at a/h and the y-axis
at b/ k is written as (hk), where h and k are integers
(11)
b
1
a
1
(10)

(01)

Lattice Plane Symmetry

{hk} = ( hk ) = ( hk ) = ( hk ) = ( hk )
a
(10)

(01)

We need a similarly precise way of defining planes in a crystal.

Crystal Planes Example

(0,0,1)

Axis

Intercept
points

Reciprocals
(0,1,0)
(1,0,0)

Smallest
Ratio

1/1 1/ 1 1/ 1
1

Miller ndices

1
(111)

Crystal Planes Example

Axis

Intercept
points

1/2

Reciprocals

2/1

1/1

1/1

Smallest
Ratio

b
a

Miller ndices

(211)

0.5
Equation of plane
2x/a + 1y/b + 1z/c = 1

Crystal Planes Example

c
b
a

Axis

Intercept
points

1/2

1/2

Reciprocals

1/1

2/1

2/1

Smallest
Ratio

Miller ndices

(122)

Equation of plane
x/a + 2y/b + 2z/c = 1

Crystal Planes Example

Axis

Intercept
points

Reciprocals
Smallest
Ratio

(1,0,0)

1/1 1/ 1/
1

Miller ndices

(100)

Crystal Planes Example

Axis

Intercept
points

Reciprocals

(0,1,0)

Smallest
Ratio

1/1 1/ 1 1/
1

Miller ndices
(1,0,0)

0
(110)

Crystal Planes Example

Axis

Intercept
points
Reciprocals
(0,1,0)

Smallest
Ratio

(1/2, 0, 0)

Miller ndices

(210)

Crystal Planes Example

Axis

Intercept
points
Reciprocals
Smallest
Ratio

Miller ndices (

3D Lattice Planes
A lattice plane which intercepts the x axis at a/h, the y axis at b/k and the
z axis at c/l is written as (hkl)

(110)

(100)
b/1
a/1

a/1

c/1
(111)

(210)

b/1
a/1

b/1
a/2

Summary
Lattice - a 3D set of points in which every point has the identical surroundings to
every other point.
Lattice points points of the lattice
Unit cell when repeated on lattice, fills 3D mesh
Primitive unit cell - unit cell which contains only one lattice point.
Lattice vectors vectors defining sides of the unit cell - a, b, c
(always use lower case Roman) [drawn as a right-handed set]
n,m,p is the lattice point at na + mb + pc (n, m, p necessarily integers)
The angle between a and b is , b and c is a, c and a is .
The lattice direction Ua + Vb + Wc is written [UVW]
The set of directions [UVW] related by symmetry are written

<UVW>

The plane which cuts the x axis (// a) at a/h, the y axis (// b) at b/h and
the z axis (// c) at c/l is written (hkl)
The set of planes which are related by the symmetry are written {hkl}
hkl are the Miller indices of the plane

Cross Products
http://mathworld.wolfram.com/CrossProduct.html

Plane Normals - Cubic Systems

1. In a cubic system the normal to the plane (hkl) is the direction [hkl]
z
Define two vectors c/l b/k and b/k a/h in
the plane (hkl) and take their cross product.
[-a/h + b/k + 0c] x [0a b/k + c/l]
c/l b/k
= [a/kl + b/hl + c/hk]
= [ha + kb + lc]
b/k
y
a/h

b/k a/h

Cubic Systems - Angles and Distances

1. Angle between planes (h1k1l1) and (h2k2l2)

cos =

h1h2 + k1k 2 + l1l2

h12 + k12 +l12 h22 + k 22 +l22

2. Distance between (hkl) planes in a cubic crystal with

lattice parameter a

d=

a
h2 + k 2 + l 2

Indices of a Family of Form

Sometimes when the unit cell has rotational symmetry,

several nonparallel planes may be equivalent by virtue
of this symmetry, in which case it is convenient to lump
all these planes in the same Miller Indices, but with curly
brackets.
This image cannot currently be display ed.

{100} (100), (010), (001), (0 1 0), (00 1 ), ( 1 00)

{111} (111), (11 1 ), (1 1 1), ( 1 11), ( 1 1 1 ), ( 1 1 1), ( 1 1 1 ), (1 1 1 )

Thus indices {h,k,l} represent all the planes equivalent

to the plane (hkl) through rotational symmetry.

Zone axes
2 intersecting lattice planes form a zone
zone
axis

zone
axis

zone axis [uvw]

h1 k1 l1 h1 k1 l1
x x x
h2 k2 l2 h2 k2 l2
u = k1 l2 -k2 l1
v = l1 h2 -l2 h1
w = h1 k2 -h2 k1

Weiss zone law: plane (hkl) belongs to zone [uvw] if hu + kv + lw = 0

if (h1 k1 l1) and (h2 k2 l2 ) in same zone, then
(h1+h2 k1+k2 l1+l2 ) also in same zone.

Principal Metallic Crystal

Structures

90% of the metals have either Body Centered Cubic

(BCC), Face Centered Cubic (FCC) or Hexagonal Close
Packed (HCP) crystal structure.

BCC Structure

FCC Structure

HCP Structure

Fractional coordinates

1/2

Projecting from 3D to 2D
CsCl

Al

Close-packed Structures
Metallic materials have isotropic bonding
In 2-D close-packed spheres generate a hexagonal array
In 3-D, the close-packed layers can be stacked in all
sorts of sequences
Most common are
ABABAB..
Hexagonal close-packed
ABCABCABC

Face centred cubic close-packed

ABABABABA.

A at (0,0)
B at (2/3, 1/3)
C at (1/3, 2/3)
a2

c
A

C
B

a1
A

What are the unit cell dimensions?

let atomic radius be R |a1| = |a2| = 2R

R
A

2R

2R

3R face diagonal = 23R = AA

AB = 1/3 (face diagonal) =

2
R
3

4 2
R + x2 = 4R 2
3
8
x2 = R2
3

x=

8
R
3

{
A

c =2

8
R
3

2
R
3

Hexagonal Close-packed Structure

|a1| = |a2| = 2R
a1 = a2 = 90; g = 120
ideal:

c
=
a

8
3

coordination number?
atoms per unit cell?
lattice points per unit cell?
atoms per lattice point?

12
2
1
2
HCP

a unit cell with only one lattice point is a primitive cell

lattice type of HCP is called primitive hexagonal
reminder: the hexagon is not an acceptable unit cell shape

Close-packed Structures
Metallic materials have isotropic bonding
In 2-D close-packed spheres generate a hexagonal array
In 3-D, the close-packed layers can be stacked in all
sorts of sequences
Most common are
ABABAB..
Hexagonal close-packed
ABCABCABC

Face centred cubic close-packed

ABCABCABC.

What are the unit cell dimensions?

a
face diagonal is
close-packed
direction
2a = 4 R
a = 2 2R

|a1| = |a2| = |a3|

a1 = a2 = a3 = 90

Face Centre Cubic Close-packed

Structure
|a1| = |a2| = |a3|

= 2 2R

1 = 2 = 3
only one cell parameter
to be specified
coordination number?
12
4
atoms per unit cell?
lattice points per unit cell? 4
1
atoms per lattice point?

CCP

a unit cell with more than one lattice point is a non-primitive cell
lattice type of CCP is called face-centered cubic
CCP structure is often simply called the FCC structure
(misleading)

Cubic Loose-packed Structure

Body-centered cubic (BCC)

body diagonal is closestpacked direction

4

a
=
R
3a = 4 R
3
|a1| = |a2| = |a3|
1 = 2 = 3 = 90

coordination number?
atoms per unit cell?
lattice points per unit cell?
atoms per lattice point?

8
2
2
1

another example of a non-primitive

cell
lattice type of CLP is bodycentered cubic
no common name that
distinguishes lattice type from
structure type

Co-ordination Number

Co-ordinaton Number (CN) : The Bravais lattice points

closest to a given point are the nearest neighbours.

Because the Bravais lattice is periodic, all points have

the same number of nearest neighbours or coordination
number. It is a property of the lattice.

A simple cubic has coordination number 6; a bodycentered cubic lattice, 8; and a face-centered cubic
lattice,12.

Atomic Packing Factor

Atomic Packing Factor (APF) is defined as the

volume of atoms within the unit cell divided by the
volume of the unit cell.

Volume of Atoms in Unit Cell

APF =
Volume of Unit Cell
http://www.doitpoms.ac.uk/tlplib/crystallography3/packing.php

Simple Cubic (SC)

Simple Cubic has one lattice point so its primitive cell.

In the unit cell on the left, the atoms at the corners are
cut because only a portion (in this case 1/8) belongs to
that cell. The rest of the atom belongs to neighbouring
cells.
Co-ordinatination number of simple cubic is 6.

c
a

Atomic Packing Factor of SC

Body Centred Cubic (BCC)

BCC has two lattice points so BCC
is a non-primitive cell.
BCC has eight nearest neighbours.
Each atom is in contact with its
neighbors only along the bodydiagonal directions.
Many
metals (Fe,Li,Na..etc),
including the alkalis and several
transition elements choose the
BCC structure.

c
a

Atomic Packing Factor of BCC

APF BCC

V atoms
= 0.68
V unit cell

(0,433a)

Face Centred Cubic (FCC)

There are atoms at the corners of the unit cell and at

the centre of each face.
Face centred cubic has 4 atoms so its non primitive
cell.
Many of common metals (Cu,Ni,Pb..etc) crystallize in
FCC structure.

Atomic Packing Factor of FCC

V atoms
0,74
= 0.68
APF BCC
FCC =
V unit cell

(0,353a)