1.

Crystal Structure

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 Crystal struCture
A crystal is a solid composed of atoms arranged in a
pattern periodic in three dimensions.

A crystal has long

range order

Not all solids are

crystalline.
Fig. (1) NaCl crystal structure
2
Amorphous materials have some short range order only

Fig. (2)
Amorphous solid: Just like frozen liquids.
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CsCl crystal structure

Fig. (3)
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 lattICes
Let us ignore the actual atoms composing the crystal and
their periodic arrangement in space and consider imaginary
points instead of them.

Fig. (4)
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To form this set of points let us imagine the space is divided
by three sets of planes.

Fig. (4)
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This represents a framework on which the actual crystal is
built.

These planes will produce a set of cells each identical in size,

shape, and orientation to its neighbors.

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 A point lattice

A point lattice is defined as an array of points in space so

arranged that each point has identical surroundings.
The lattice of points have exactly the same appearance
when viewed in the same direction from any other lattice
point.
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we may choose any cell as a unit cell.

The unit cell is the building block that can be periodically

duplicated to result in the crystal lattice

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The size and shape of the unit cell can be described
by the three vectors , , and drawn from
one corner of the cell taken as origin.

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The lattice is defined by three fundamental translation
vectors: , , and .

Fig. (5)
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The arrangement of atoms in the crystal remains invariant
under the translation through any vector which is the sum of
integral multiples of theses vectors.

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 = +u +u +u (1.1)

u ,u ,u are arbitrary integers.

The crystal translation vector is

=u +u +u (1.2)

Any two lattice points are connected by .

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 Crystal structure = lattice + basis
Lattice basis

Crystal
Fig. (6)
structure

Fig. (7) 14
The position of the center of an atom j of the basis
relative to the associated lattice point is
=x +y +z (1.3)
The origin (the associated lattice point) may be arranged
to have 0 ≤ x , y , z ≤ 1.

Fig. (8)

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The unit cell concept in 2D
The unit cell is the building block that can be periodically
duplicated to result in the crystal lattice

Fig. (9)

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Primitive and non-primitive unit cells.
There is one lattice point per primitive cell.

In 2D the number of points per cell is: N = N + +

N = number of interior points, N = number of points on edges, and N =
number of points on corners.

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Primitive and non-primitive cells Fig. (10)

In 2D the number of points per cell is: N = N + +

= +u +u +u =u +u
Note that for the unit cells B and D: the vectors and are not
primitive translational vectors.
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 The Wigner-Seitz cell
Another method of choosing a primitive cell
There is a very convenient procedure, illustrated below, to
choose the Wigner-Seitz cell.
The procedure is as follows:
1. Draw lines connecting a given lattice point to all
neighboring points.
2. Draw bisecting lines (or planes) to the previous lines.

Fig. (11)

The Wigner-Seitz cell In 2D

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 Lattice

Fig. (12)
N=N + +
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How many atoms of each type are there per unit cell?

Basis
Crystal structure

Fig. (13) N=N + +

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N=N + + Fig. (14)

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How many atoms of each type are there per unit cell?

N=N + + Fig. (15)

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How many atoms of each type are there per unit cell?

Cu O

2 Cu + 4O

N=N + + Fig. (15)

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 The unit cell concept in 3D
The unit cell has sides formed by vectors , , and .

Fig. (16)

There is one lattice point per primitive cell.

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There is one lattice point per primitive cell.

In 3D the number of points per cell is:

N N N
N=N + + +
2 4 8
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Fig. (17) Fig. (18)
In 3D the number of points per cell is:
N N N
N=N + + +
2 4 8
27
How many atoms of each type are there per unit cell?

Fig. (19)

N N N
N=N + + +
2 4 8
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The volume of the primitive cell, using elementary vector
analysis, is
V = . × (1.4)

Fig. (20)
By dividing space by three sets of planes, we can produce
unit cells of various shapes, depending on how we arrange
the planes.
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Seven different kinds of cells
Seven crystal systems into which all crystals can
be classified.

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31
32
33
Symmetries in crystal lattices
Translational symmetry operation: All crystal lattices can be
mapped into themselves by the translation vector T.

Fig. (21)
=u +u
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Symmetries in crystal lattices
Reflection symmetry operation: the lattice is symmetrical
with respect to a plane passing through it (as in a mirror).

Fig. (22)

Reflection plane. A1 , becomes A2.

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Symmetries in crystal lattices
Rotational symmetry operations: Certain lattices can also
be mapped into themselves through rotations by: 2π,
2π/2, 2π/3, 2π/4 and 2π/6 radians which are referred to
as one-, two-, three-, four-and six-fold symmetries,
respectively.
120° 90° A body has n-fold rotational
180° symmetry about an axis if a
rotation of 2π/n brings it into
self-coincidence.
Rotation axes. 4-fold axis:
A1 becomes A2; 3-fold axis:
A1 becomes A3 ; 2-fold axis:
A1 becomes A4.
Fig. (23)
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Symmetries in crystal lattices
Inversion symmetry operation:

Fig. (24)

Inversion center: A1 becomes A2.

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Symmetries in crystal lattices
Rotation-inversion symmetry operation:

Fig. (25)

Rotation-inversion axis. 4-fold axis: becomes ;

inversion center: becomes .
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Fundamental types of lattices
In 2D: 5 Bravais Lattices
Translational symmetry in two dimensions restricts the number of
possible lattices to only five.

Fig. (26)

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 Lattice Points in Bravais Lattices

Because they are defined on the basis of symmetry, the unit

cells of the Bravais lattices are not all primitive.

Primitive (P): Lattice points = 8(1/8) = 1

Body-centered (I): Lattice Points = 8(1/8) + 1 = 2
C-centered (C): Lattice Points = 8(1/8) + 2(½) = 2
Face-centered (F): Lattice Points = 8(1/8) + 6(½) = 4
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Fundamental types of lattices
In 3D: 14 Bravais Lattices (Seven types of cells) Fig. (27)

Text

Why there are only 14 Bravais Lattices?

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 P I F C
1 Cubic Cube    

Simple Tetragonal
(which is smaller
in size)

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 P I F C
2 Tetragonal Square Prism (general height)   

Face Centered Tetragonal = Body Centered Tetragonal

FC tetragonal lattice reduces to the BC tetragonal by a new choice of
a unit cell.

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 P I F C
2 Tetragonal Square Prism (general height)   

C Centered Tetragonal = Simple Tetragonal

C centered tetragonal lattice reduces to the simple tetragonal by a
new choice of a unit cell.

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Cubic lattices

Simple Cubic (SC) Body Centered Cubic (BCC)

Lattice points = Lattice Points

8(1/8) = 1 = 8(1/8) + 1 = 2

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Cubic lattices

Face Centered Cubic (FCC)

Lattice Points =
8(1/8) + 6(½) = 4

BCC and FCC cells are conventional unit cells, not

primitive cells, but they are Bravais lattices.

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Simple Cubic Body Centered Cubic Face Centered Cubic
(BCC) (FCC)
(SC)

Fig. (28)
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The cubic lattice unit cells can be shown by lattice point
positions

Fig. (29)
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Simple Cubic (SC)

Primitive (P): Lattice points = 8(1/8) = 1

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 Simple Cubic (SC)

Primitive (P): Lattice points = 8(1/8) = 1

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Simple Cubic (SC)

a = 2r
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Simple Cubic (SC)
Three primitive vectors for SC lattice

= a , = a , = a .

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The Wigner-Seitz cell for 3-dimentional lattices
For Simple Cubic (SC)

The Wigner-Seitz cell In 2D

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Simple Cubic (SC)

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Simple Cubic (SC)

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Simple Cubic (SC)

Fig. (19)

N N N
N=N + + +
2 4 8
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Simple Cubic (SC)

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Simple Cubic (SC)

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Body Centered Cubic (BCC)

Body-centered (I): Lattice Points = 8(1/8) + 1 = 2

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Body Centered Cubic (BCC)

3
2
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61
 Body Centered Cubic (BCC)
Primitive and conventional unit cells for BCC lattice

The primitive cell has half the volume of the conventional

cubic cell.
Calculate the Atomic Packing Fraction of the for BCC lattice
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Body Centered Cubic (BCC)
Three primitive vectors for BCC lattice

= a , = a , = + + .

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Body Centered Cubic (BCC)
Three primitive vectors for BCC lattice

= + − , = − + + ,
= − +
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The Wigner-Seitz cell for 3-dimentional lattices
For Body Centered Cubic (BCC)

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Face Centered Cubic (FCC)

Face-centered (F): Lattice Points = 8(1/8) + 6(½) = 4

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Face Centered Cubic (FCC)

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Face Centered Cubic (FCC)

1
2

Calculate the Atomic Packing Fraction for FCC lattice

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69
Face Centered Cubic (FCC)
Three primitive vectors for FCC lattice

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The Wigner-Seitz cell for 3-dimentional lattices

Face Centered Cubic (FCC)

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Face Centered Cubic (FCC)

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73
 Density
The theoretical density of a material can be calculated using
the properties of the crystal structure.
The general formula is

If a material consists of different types of atoms or ions,

this formula will have to be modified.
Calculate the density of BCC iron, which has a lattice
parameter of 0.2866 nm.

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 Simple Cubic (SC)
Simple Crystal Structures
Polonium (Po) Structure

Po crystal structure = SC lattice structure + Basis

1 lattice point/sc APF = 0.524
Basis = 1 atom/lattice point.
# of atoms per unit cell: 1 atom at (0,0,0).
Coordination number = 6 (nearest neighbors).
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 Simple Cubic (SC)
Simple Crystal Structures
Cesium Chloride (CsCl) Structure

CsCl crystal structure = SC lattice structure + Basis

1 lattice point/sc
Basis: Cl− at (0,0,0) and Cs+ at (½,½,½).
Coordination number C. N. is 8:8
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Crystals having the CsCl arrangement in the following
table

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Atomic packing fraction for Cesium Chloride

Calculate the density of CsCl.

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Simple Crystal Structures Simple Cubic (SC)
Perovskite (BaTiO3, CaTiO3) crystal structure

Perovskite Crystal structure = sc lattice structure + basis

1 lattice point/sc.
Basis = Ba2+ + Ti4+ + 3 O2-

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 Simple Cubic (SC)

Each Ba2+ surrounded by 12 O2- . Each Ti4+ surrounded

by 6 O2- . Each O2- surrounded by 2 Ti4+ + 4 Ba2+ .

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Simple Crystal Structures Body Centered Cubic (BCC)
Na crystal structure:

= a , = a , = + + .
Na crystal structure = bcc lattice structure + basis
2 lattice points/bcc : 8(1/8) + 1 = 2
Basis = 1 atom /lattice point
# of atoms per unit cell: 2 atoms at (0,0,0) and (½,½,½).
Coordination number = 8 APF = 0.68
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Simple Crystal Structures Face Centered Cubic (FCC)
Al crystal structure:

= + ,
= + ,
= + .

Al crystal structure = FCC lattice structure + basis

4 lattice points/FCC : 8(1/8) + 6(½) = 4
Basis = 1 atom/lattice point APF = 0.74
# of atoms per unit cell: 4 atoms at:

Coordination number = 12
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 Face Centered Cubic (FCC)
Simple Crystal Structures
NaCl crystal structure:

= + ,
= + ,
= + .

NaCl crystal structure = FCC lattice structure + basis

4 lattice points/FCC : 8(1/8) + 6(½) = 4

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 Face Centered Cubic (FCC)

NaCl crystal structure

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Crystals having the NaCl arrangement in the following
table

Calculate the Atomic Packing Fraction of the NaCl

lattice (assuming that the ratio of the ionic radii to be
rNa+/rCl- = 0.536).

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 KBr crystal structure:

KBr forms in the NaCl structure.

The lattice constant of KBr is 6.6 Å.

What is the Bravais lattice type for KBr? What is the volume of
the primitive unit cell? Give numerical value.

You can treat the lattice as a simple cubic lattice. In this case, how
many atoms are in the basis? What are the axis vectors that describe
this lattice? Write down the locations of all the atoms in the basis
using these axis vectors. Be quantitative in your answers, indicating
values, units and Cartesian coordinate system.
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Simple Crystal Structures Face Centered Cubic (FCC)
Fluorite (CaF2) crystal structure

= + ,
= + ,
= + .

Fluorite crystal structure = fcc lattice structure + basis

4 lattice points/fcc
Ca+2 at (0,0,0), (½,½,0),(½,0,½) and (0,½,½),
F- at (¼,¼,¼), (¾,¾, ¼), (¾,¼, ¾) and (¼, ¾,¾),
F- at (¾,¾,¾), (¼,¼,¾), (¼,¾,¼ ) and (¾,¼,¼).

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 Face Centered Cubic (FCC)
Simple Crystal Structures
Diamond crystal structure

= + ,
= + ,
= + .

Diamond crystal structure = fcc lattice structure + basis

4 lattice points/fcc
Basis = 2 toms/lattice point APF = 0.34
# of atoms per unit cell:
4 atoms at (0,0,0), (½,½,0),(½,0,½) and (0,½,½)
4 atoms at (¼,¼,¼), (¾,¾, ¼), (¾,¼, ¾) and (¼, ¾,¾).
The coordination number = 4
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Simple Crystal Structures Face Centered Cubic (FCC)
Diamond crystal structure

Atomic positions in the cubic cell of the diamond structure

projected on a cube face; fractions denote height above
the base in units of a cube edge.
Show that the APF for diamond cubic is 0.34.
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 Face Centered Cubic (FCC)
Simple Crystal Structures
Zinc Blende structure

= + , = + ,
= + .

4 lattice points/fcc
Basis: S2- at (000) + Zn2+ at (¼,¼,¼)
4 molecules of ZnS per unit cell
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Examples of the cubic zinc sulfide structure are

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Polonium (Po) Structure Na crystal structure

Al crystal structure
CsCl crystal structure

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 Diamond crystal structure

Zinc Blende (ZnS) structure

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NaCl crystal structure

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 HCP
Close-Packed Structures APF = 0.74
Hexagonal Close-Packed Structure

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 HCP
Close-Packed Structures

N = 3×1 + 2(1/2) + 12(1/6) = 6

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APF = 0.74

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Close-Packed Structures

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 Index system for crystal planes (Miller indices)

In a crystal lattice, there are sets of parallel planes.

A plane set can be described by 3 indices hkl (Miller indices).

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Index system for crystal planes (Miller indices)

The least common multiple.

Round brackets

10
0
Index system for crystal planes (Miller indices)

101
Index system for crystal planes (Miller indices)

102
103
 Index system for crystal planes (Miller indices)
Planes can have the same Miller indices only if they are
separated by a multiple of the lattice parameter.

104
To find the indices of a direction:
(1) Find the components of the direction vector.
(2) Reduce them to a set of smallest integers, uvw,
with the same ratio.

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To find the indices of a direction:
(1) Find the components of the direction vector.
(2) Reduce them to a set of smallest integers, uvw, with
the same ratio.

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To find the indices of a direction:
(1) Find the components of the direction vector.
(2) Reduce them to a set of smallest integers, uvw, with
the same ratio.

Note that we can mentally shift the origin, to avoid using

the adjacent unit cell, in finding a direction with a negative
component.
107
To find the indices of a direction:
(1) Find the components of the direction vector.
(2) Reduce them to a set of smallest integers, uvw,
with the same ratio.

Note that we can mentally shift the origin, to avoid using

the adjacent unit cell, in finding a direction with a
negative component. 108
Index system for crystal planes (Miller indices)

109
Directions related by symmetry may be indicated by <hkl>

Angle brackets
110
1. Sketch a few cubic unit cells and draw the following lattice planes
and directions within them: (101), (011), (021), (211), (122) , [121], [210],
and [110].

2. Consider the planes (100) and (001), the lattice is FCC and the
indices refer to the conventional cubic cell. What are the indices of
these planes when referred to the primitive axes of the figure below?

111