Crystal Systems and Symmetry

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 PRINCIPAL METALLIC CRYSTAL STRUCTURES

 90 % of elemental metals crystallize upon solidification into

Body-centered cubic (BCC)

Face-centered cubic (FCC) and
Hexagonal closed pack (HCP)

 Crystallize structures are lower in energy and more stable state.

 Atoms in these crystal structures are considered as hard spheres.

Side of cubic unit cell of BCC iron = 0.287E-9 m, or 0.287 nanometer

How many can line up in 1mm ?

= 3.48E6 unit cells

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Principal metal crystal structure and unit cells: (a) body-centered cubic, (b) face-centered cubic, (c)
hexagonal close-packed crystal structure (the unit cell is shown by solid lines)

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 Body-Centered Cubic (BCC) Crystal Structure

BCC unit cells: (a) atomic-site unit cell, (b) hard-sphere unit cell, and (c) isolated unit cell.
(d)

1 BCC unit cell showing

There is a total of 1 (at the center) + 8 × (at the corners) = 2 atoms per unit cell. relationship between
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the lattice constant a
and the atomic radius
R
e.g. Fe, Cr, Mo, K, Na, W, etc. Coordination No. = 8
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Red atom is shared with total 8 atoms

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Atomic Packing Factor

(1)

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(d)

(2)

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https://www.youtube.com/watch?v=qAeaHYSX0hs
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 Face-Centered Cubic (FCC) Crystal Structure

FCC unit cells: (a) atomic-site unit cell, (b) hard-sphere unit cell, and (c) isolated unit cell.

e.g. Al, Cu, Au, Pb, Ni, Pt, Ag 9

The APF for the FCC crystal structure is 0.74, which is greater than the
0.68 factor for the BCC structure.

The APF of 0.74 is for the closest packing possible of “spherical atoms.”

Many metals such as aluminum, copper, lead, nickel, and iron at elevated
temperatures (912°C to 1394°C) crystallize with the FCC crystal structure.

For face-centered cubics, the coordination number is 12. This

may be confirmed by examination of Figure;

• the front face atom has four corner nearest-neighbor atoms

surrounding it,

• four face atoms that are in contact from behind, and

• four other equivalent face atoms residing in the next unit cell to
the front, which is not shown.

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 Hexagonal Close-Packed (HCP) Crystal Structure
ABAB type packing
Coordination no. = 12

B
A
B
A

Sits at the orthocentre of

Equilateral triangle

Six Equilateral Triangles

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 Hexagonal Close-Packed (HCP) Crystal Structure

HCP crystal structure: (a) schematic of the crystal structure, (b) hard-sphere model.

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 No. of atoms per unit cell in hcp =

1 1
= ⨯ 12 + ⨯ 2 + 3
6 2
C.N = 12 Explained in next slides
= 6

1 1
[ ⨯ ] ⨯ 12
(3) 2 3

1 2 Face centred atom, one at top and

⨯2 one at the bottom is hared by two
2
hexagons

(1) 3 3 Body centred atoms

(2)

Three in this layer and three in the top layer

Blue corner atom of Hexagon (1) is shared by 2 others (2,3) in plane hexagon 17
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 Packing efficiency in HCP
(Step 1)
4 3 ⨯ 6 ⨯ 100 Volume of HCP = [Area of 1 equilateral triangle ⨯ 6 ] ⨯ 𝐻𝑒𝑖𝑔ℎ𝑡
⨯ π ⨯ 𝑅
3
3 2 𝑎
4 ⨯𝑎 ⨯6⨯𝑐 R=2
a=2R
2π⨯100 𝒂
⨯ (Step 3)
z a=2R
3 3 𝒄
In triangle ZXA:

(Step 2) (ZA)2= (XA)2 + (ZX)2

Cos 30deg = YA/XA = R/XA
(ZX)2= (ZA)2 - (XA)2 Orthocentre of
triangle
3 𝑅
= 2𝑅
(C/2)2= (a)2 - ( 3)2
2 𝑋𝐴 X
2𝑅
𝑋𝐴 = 𝒂 3 A
3 =
𝒄 8 Y
(Step 4)
2π⨯100 𝑎 2π⨯100 3
⨯𝑐= ⨯ = 𝟕𝟒% 𝐀𝐧𝐬.
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3 3 3 3 Base Hexagon 25
 Coordination number
• Coordination number is the number of nearest
neighbor to a particular atom in the crystal

• FCC lattice each atom is in contact with 12

neighbor atoms. FCC coordination number = 12

• Coordination number of BCC crystal is 8

• Coordination number of hexagonal lattice is 12

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Why Cubic C (end-centred cubic) is absent from the list
of Bravais Lattice ?

a' b'

c'

2𝑎 𝑎
𝒂′ = =
2 2
𝑎
b′ = 2
Tetragonal unit cell (Primitive Tetragonal)
𝑎
c′ =

𝛼 = 𝛽 = 𝛾 = 90o

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 Face-centred cubic (Cubic F) History

a' b' 1835 M.L Frankenheim come up with 15 Lattices

1848 A.B Bravais come up with corrected list of 14 Lattices

c'
1856 M.L Frankenheim without knowing A.B Bravais
results also gave corrected list of 14 Lattices

Cubic F reduced to Tetragonal I Both included in Bravias list ?

Cubic C reduced to Tetragonal P

But only Cubic C is not included in Bravias list ?

 Single lattice can be represented by many unit cells

 Lattices can not be classified on the basis of unit cell shapes because infinitely many unit cells are possible

Question: What is the real basis of Classification ? Ans: SYMMETRY

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Translation Symmetry is the Definitional or
Defining symmetry of lattice

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 Non-Translation or Point Symmetry

Additional symmetry – Rotation, Inversion, Reflection (point symmetric operation )

Rotational Symmetry:

An object is said to possess an n-fold axis of rotation if it si bought into self-coincidence by

a rotation through a minimum angle.

360𝑜
𝜃𝑚𝑖𝑛 =
𝑛

n = 1, 𝜃𝑚𝑖𝑛 = 360𝑜, 1-fold rotation axis (no symmetry)

n = 2, 𝜃𝑚𝑖𝑛 = 180𝑜, 2-fold rotation symmetry

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60o 6
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Crystallographic Restriction Theorem

Crystal or lattices (by virtue of their translational symmetry) can possess rotation axes of
n-fold only for

n= 1, 2, 3, 4, 5, 6, 7, 8, 9……….

Reflection or Mirror Symmetry

If an object can be divided into two halves by an imaginary plane such that each half appears
to be the image of the other by reflection in the plane we say that the object possesses a
reflection symmetry

2 Fold Axis 36
Symmetry of a Square Lattice

Translational Group:

Collection of all Lattice translation

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 Through the Lattice point

Through centres of primitive

squares
4 Fold Symmetry

Mid Point of Nearest neighbours

2 Fold Symmetry

Point Group of Lattice:

Collection of all point symmetry operations

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 Different unit cells have
Different shapes
Different symmetries.

But represent same lattice

But Lattice has its own symmetry

shown in previous slide

Presence of 4 Fold is definitional

Requirement of a square lattice

A 2D lattice is called a square

Lattice by virtue of its 4 fold
symmetry
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All lattice translations or translational symmetry operations form - Translational Group

All non-translational or point symmetry operations like rotations and reflections - Point Group

All symmetry operations including translational and point symmetry - Space group

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 Symmetry based approach for Bravais lattice

Question ?

 Cubic F reduced to Tetragonal I These both are included in Bravias list ?

 Cubic C reduced to Tetragonal P

But only Cubic C is not included in Bravias list ?

End Centred or
Base Centred

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 90o 3 Fold Lost because of C-centring = It is not cubic

120o
Along one of the diagonal

It has a single 4 Fold Axis

And this is the characteristic of Tetragonal Crystal System (Tetragonal Primitive)

So, Bravais lattice should be one of the Bravais lattice of Tetragonal Lattice

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 ATOM POSITIONS IN CUBIC UNIT CELLS

(a) Rectangular x, y, and z axes for locating atom positions in cubic unit cells. (b) Atom positions
in a BCC unit cell.
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Steps to determine the three directional indices:
1. A vector of convenient length is positioned such that it passes through the origin of the coordinate system. Any
vector may be translated throughout the crystal lattice without alteration, if parallelism is maintained.

2. The length of the vector projection on each of the three axes is determined; these are measured in terms of the unit
cell dimensions a, b, and c.

3. These three numbers are multiplied or divided by a common factor to reduce them to the smallest integer values.

4. The three indices, not separated by commas, are enclosed in square brackets, thus: [uvw]. The u, v, and w integers
correspond to the reduced projections along the x, y, and z axes, respectively.

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CRYSTALLOGRAPHIC DIRECTIONS

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