Crystallography and Structure of elements:

Lattices
Lattices
An ideal crystal is a repetition of identical structural units in three dimensional space.

The periodicity is described by a mathematical lattice (which are mathematical points at

specific coordinates in space)

Elemental crystals t

a lattice is a theoretical symmetrical array of structureless points, a purely mathematical

concept not to be interchanged with the term crystal structure.
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Lattices

Unit cell that describe actual crystal structures are selected on the basis of convenience

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Bravais lattices in two dimensions
An example of a two-dimensional lattice is the planar array

TP
t2
P DP

t1
1. All points in this figure can be reached by the straightforward addition of the conjugate
translation t1 and t2

2. Together these vectors can be combined to form a variety of unit cells

3. The number of lattices that can fill two- or three-dimensional space with periodically
repeating units without leaving gaps or causing overlaps is limited.
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Bravais lattices in two dimensions
Unit cell that describe actual crystal structures are selected on the basis of convenience.

White and black birds the artista, M. C. Escher 5

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Bravais lattices in two dimensions

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Bravais lattices in two dimensions
A square lattice
90

1a

1b
2
3
?
4

Unit cell that describe actual crystal structures are selected on the basis of convenience, the
only requirement being that such a cell embody all symmetry elements necessary to reproduce
the entire crystal structure 9
Bravais lattices in two dimensions

Rectangular Lattice

b
a

90

The number of lattices that can fill 2- or 3-dimensional space with periodically
repeating units without leaving gaps or causing overlaps is limited. There are five
of them in two dimensions and 14 in three dimensions
 Oblique Lattice Square Lattice Hexagonal Lattice

a a
a
b
b b
a b 90 a = b = 90 a = b = 120

Rectagular Primitive Rectangular centred

a a

b b
a b = 90 a b = 90

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Bravais lattices in three dimensions
The definition of a lattice in three dimensions is the same as in two dimensions:

a lattice is a set of points, regularly arranged in space, for which the environment of each
point is identical

Parallelepiped

These 6 values (3 lengths and 3 angles) are recognized globally as reticular or crystalline
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parameters.
Bravais lattices in three dimensions
The 7 Crystal Systems
Cubic Tetragonal Orthorrombic Hexagonal

a=b=c a=bc abc a=bc

= = = 90 = = = 90 = = = 90 = = 90 = 120

Monoclinic Triclinic
Trigonal

a=b=c abc abc

= = < 120, 90 = = 90 13
Bravais lattices in three dimensions: Unit Cell
The same symmetry principles apply in three dimensions. The concept of a centred
lattice expands into three distinct cases:

body-centred (I)

face-centred (F)

Primitive (P)
Side-centred (C)

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P F I P I

Cubic Tetragonal

P I C F P

Orthorrombic Hexagonal

P C
P P
Trigonal Monoclinic Triclinic 15
Bravais lattices in three dimensions: Unit Cell

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Bravais lattices in three dimensions: Unit Cell
As in the 2-D case, the entire crystal lattice can be constructed by repeating these unit vectors
indefinitely. A 3-D structure or crystal is created by adding a basis to each lattice point.

Basis + Lattice = Crystal

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a 13.8972(5) = 90
b 13.8972(5) = 90
c 16.3109(5) = 120

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a 13.8972(5) = 90 a 14.0497(9) = 90
b 13.8972(5) = 90 b 14.0497(9) = 90
c 16.3109(5) = 120 c 16.3511(11) = 120

Space group = P -3 Space group = P -3

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Miller Indices

A system of notation called Miller indices provides a concise, unambiguous numerical label
for all rational crystal planes

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Miller indices are used to specify directions and planes.

These directions and planes could be in lattices or in crystals.

The number of indices will match with the dimension of the lattice or the crystal:

1D there will be 1 index and 2D there will be two indices etc.

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Miller Indices: Notation Summary

(h,k,l) represents a point note the exclusive use of commas.

Negative numbers/directions are denoted with a bar on top of the number.

[hkl] represents a direction.

<hkl> represents a family of directions.

(hkl) represents a plane.

{hkl} represents a family of planes.

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Miller Indices for Directions

A vector r passing from the origin to a lattice point can be written as:

r = r1a + r2 b + r3c

where, a, b, c basic vectors (r1 r2 r3) miller indices

Fractions in (r1 r2 r3): [e.g. (1, , ) (432)]

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Miller Indices [42]

(4, -2)

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Miller Indices for Planes: Procedure

Identify the plane intercepts on the x, y and z-axes.

Specify intercepts in fractional coordinates.

Take the reciprocals of the fractional intercepts.

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Step 1 : Identify the intercepts on the x- , y- and z- axes.

Intercepts (a, , )

(a, 0, 0)

In this case the intercept on the x-axis is at x = a ( at the point (a,0,0) ), but the
surface is parallel to the y- and z-axes

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Step 2 : Specify the intercepts in fractional co-ordinates

Intercepts (a, , )
a/a , /a, /a
1,,

(a, 0, 0)

Coordinates fractional coordinates by dividing by the respective cell dimension

(x,y,z) in a unit cell of dimensions a x b x c ( x/a , y/b , z/c )

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Step 3 : Take the reciprocals of the fractional intercepts

This final manipulation generates the Miller Indices which

(,, 1)

(,1,)

(1,,)

Miller Indices are the reciprocals of the parameters of each crystal face. Thus:
Pink Face = (1/1, 1/, 1/) = (100)
Green Face = (1/, 1/, 1/1) = (001)
Yellow Face = (1/, 1/1, 1/) = (010)
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Examples
Whats the Miller Index of this plane?

Assignment
Intercepts : (a,a,)
Fractional intercepts : (1,1,)
(0,a,0)
Miller Indices : (110)

(a,0,0)
(0,0,a)

Assignment
Intercepts : (a,a,a) (0,a,0)
Fractional intercepts : (1,1,1)
Miller Indices : (111)

(a,0,0) 29
Assignment
Intercepts : a , a ,
Fractional intercepts : , 1 ,
Miller Indices : (210)

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Further notes :

(i) in some instances the Miller indices are best multiplied or divided through by a
common number in order to simplify them by, for example, removing a common
factor. This operation of multiplication simply generates a parallel plane which is at a
different distance from the origin of the particular unit cell being considered.
e.g. (200) is transformed to (100) by dividing through by 2 .

(ii) if any of the intercepts are at negative values on the axes then the negative sign
will carry through into the Miller indices; in such cases the negative sign is actually
denoted by overstriking the relevant number.
e.g. (00 -1) is instead denoted by

(iii) in the hcp crystal system there are four principal axes; this leads to four Miller
Indices e.g. you may see articles referring to an hcp (0001) surface. It is worth
noting, however, that the intercepts on the first three axes are necessarily related
and not completely independent; consequently the values of the first three Miller
indices are also linked by a simple mathematical relationship.

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 What are symmetry-equivalent surfaces ?
In the following diagram the three highlighted surfaces are related by the symmetry
elements of the cubic crystal - they are entirely equivalent.

In fact there are a total of 6 faces related by

the symmetry elements and equivalent to the
(100) surface - any surface belonging to this set
of symmetry related surfaces may be denoted
by the more general notation {100} where the
Miller indices of one of the surfaces is instead
enclosed in curly-brackets.

Final important note : in the cubic system the (hkl) plane and the vector [hkl], defined in
the normal fashion with respect to the origin, are normal to one another but this
characteristic is unique to the cubic crystal system and does not apply to crystal systems of
lower symmetry.

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