Crystal Structures - Fundamental concept

• A crystalline material is one in which the atoms are situated in a repeating or periodic
array over large atomic distances; that is, long-range order exists, such that upon
solidification.

• Periodicity is one of the most important properties of crystals.

• Crystals are highly symmetrical arrays of atoms which substantially simplifies their
analysis

School of Mechanical and Building Sciences, VIT University, Vellore

Crystal Lattice
• Crystal lattice is the periodic and systematic arrangement of atoms that are found in
crystals with the exception of amorphous solids and gases.

• Some of the properties of crystalline solids such as cleavage, electronic band structure
and optical transparency depend on the crystal structure of the material

• Lattice – Arrangement of atoms/ions

• Motif/Basis – A group of one/more atoms located in a particular way with respect to each
other and associated with lattice point

• Crystal Structure = Lattice + Motif/Basis

School of Mechanical and Building Sciences, VIT University, Vellore

Unit Cell
• The basic structural unit or building block of the crystal structure and
defines the crystal structure by virtue of its geometry and the atom
positions within.

• The unit cell is characterized by its lattice parameters which consist

of the length of the cell edges and the angles between them

• Primitive unit cells contain only one lattice point, which is made up
from the lattice points at each of the corners

• Non-primitive unit cells contain additional lattice points, either on a

face of the unit cell or within the unit cell, and so have more than one
lattice point per unit cell

School of Mechanical and Building Sciences, VIT University, Vellore

 Lattice Parameters
• The size of the unit-cell is described in terms of its unit-cell parameters. These are the edge
lengths and the angles of the unit-cell.

• The unit cell geometry is defined in terms of six parameters: the three edge lengths a, b, and
c, and the three inter-axial angles α, β, and γ and are termed the lattice parameters or lattice
constants of a crystal structure

• Seven possible combinations of a, b, c & α, β, γ resulting in seven crystal systems

School of Mechanical and Building Sciences, VIT University, Vellore

Bravais Lattice
• Crystallographers have shown that only 7 different types of crystal systems are necessary
to create and construct all the lattices

• Bravais showed that there are 14 possible ways of constructing the crystal lattice from
seven crystal systems.

• Seven different crystal Systems

• Cubic – 3

• Hexagonal – 1

• 0rthorhombic – 4

• Tetragonal – 2

• Rhombohedral – 1

• Monoclinic – 2

• Triclinic - 1

School of Mechanical and Building Sciences, VIT University, Vellore

Crystal Structures - The 14 Bravais Lattices

In 1850, Auguste Bravais showed that crystals

could be divided into 14 unit cells, which meet the
following criteria.
•The unit cell is the simplest repeating unit in the
crystal.
•Opposite faces of a unit cell are parallel.
•The edge of the unit cell connects equivalent
points.

School of Mechanical and Building Sciences, VIT University, Vellore

Crystal Systems - Seven

School of Mechanical and Building Sciences, VIT University, Vellore

Crystal Systems - Seven
4

7
School of Mechanical and Building Sciences, VIT University, Vellore
Crystal Structures – Metallic Crystals
• Tend to form densely packed structure because of several reasons

– Typically, made of heavy element

– Metallic bonding is not directional; i.e., no restrictions as to the number and position of
nearest-neighbor atoms

– Nearest neighbour distances tend to be small in order to lower potential energy.

• Metallic Crystal Structures

– Three relatively simple crystal structures are found for most of the common metals:

• Body-centered cubic: Fe, Cr, V, Nb

• Face-centered cubic: Cu, Al, Ni, Pt, Au, Ag

• Hexagonal close-packed: Zn, Mg, Ti, Co, Cd

School of Mechanical and Building Sciences, VIT University, Vellore

Crystal Symmetries
• Crystals possess a regular, repetitive internal structure.

• The concept of symmetry describes the repetition of structural features.

• Two general types of symmetry exist.

– Translational symmetry describes the periodic repetition of a structural feature

across a length or through an area or volume.

– Point symmetry, on the other hand, describes the periodic repetition of a structural
feature around a point. Reflection, rotation, and inversion are all point symmetries.

• Symmetries are most frequently used to classify the different crystal structures.
• In general one can generate 14 basic crystal structures through symmetries. These are
called Bravais lattices. Any crystal structures can be reduced to one of these 14 Bravias
lattices.

School of Mechanical and Building Sciences, VIT University, Vellore

Notations
• Atomic radius – It is defined as half the distance between the centres of the neighboring
atoms

• Coordination Number – The no. of atoms which are directly surrounding the particular atom;
it is also defined as the no. of nearest neighbors for that particular atom

• Atomic Packing fraction – Close packing of atoms in a unit cell of the crystal structure is
known as APF
Volume of atom per unit cell
APF  No. of effective atoms in the unit cell 
Volume of unit cell

School of Mechanical and Building Sciences, VIT University, Vellore

Face-centered cubic (FCC)
• Some of the familiar metals having this crystal structure are
copper, aluminum, silver, and gold

• spheres or ion cores touch one another across a face diagonal;

the cube edge length a and the atomic radius R

face-diagonal the length = 4R

• each corner atom is shared among eight unit cells, whereas a
face-centered atom belongs to only two

• Two other important characteristics of a crystal structure

– coordination number , and

– the atomic packing factor (APF).

School of Mechanical and Building Sciences, VIT University, Vellore

FCC - Coordination number
• each atom has the same number of nearest-neighbor or touching
atoms, which is the coordination number.

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

– 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

School of Mechanical and Building Sciences, VIT University, Vellore

 FCC - Atomic packing factor (APF)
• The APF is the sum of the sphere volumes of all atoms within a
unit cell (assuming the atomic hard-sphere model) divided by
the unit cell volume

• Both the total atom and unit cell volumes may be calculated in
terms of the atomic radius R face-diagonal the length = 4R

atoms per
unit cell
Volume = a3

• the atomic packing factor is 0.74.

School of Mechanical and Building Sciences, VIT University, Vellore
Relationship between a & R
FCC:

BCC: R = 3a/4 or a = 4R/3

FCC and BCC: Volume of unit cell = a3

HCP: Volume of Unit cell = 3a2c sin60

c/a ratio: 1.633 & a = 2R

c/a ratio of Zn = 1.85, whereas Ti = 1.58

School of Mechanical and Building Sciences, VIT University, Vellore
Body Centered Cubic Crystal Structure (BCC Structure)
• The hard spheres touch one another along cube diagonal

• Eight nearest neighbors surround the central atom hence CN = 8

• Effective Number of atoms per unit cell, n = 2

• Center atom (1) shared by no other cells: 1 x 1 = 1 and 8 corner

atoms shared by eight cells: 8 x 1/8 = 1

• Atomic Radius R = 3 a/4

• APF = 0.68
• Packing Efficiency = 68%
• Some of the materials that
possess BCC structure include
lithium, sodium, potassium,
barium, vanadium, alpha-iron
and tungsten

School of Mechanical and Building Sciences, VIT University, Vellore