Space lattice (or) crystal lattice

A three dimensional collection of points in space are called space

lattice (or) crystal lattice.
A geometrical representation of the crystal structure in terms of
lattice points are called space lattice, provided that the environment
about every point is identical to that of every other point.

Space lattice can be described

as an infinite three-dimensional
array of points.

Figure-1: Space lattice of ideal

crystalline solid. 1
 Unit Cell
The basic repeating structural unit of a crystalline solid is a unit cell.
The size and shape of the unit cell can be described by three lattice
vectors a, b, and c, originating from one corner of the unit cell
(Figure-b).
The axial lengths a, b, and c and the inter axial angles α, β, and γ are
the lattice constants of the unit cell.
(a) (b)

Figure-2: Unit cell showing lattice constants (b). 2

Figure-2a shows a unit cell and its extension in three dimensions.
Each sphere represents an atom, an ion, or a molecule and is called a
lattice point.
A Lattice point is the position in the unit cell or in a crystal where the
probability of finding an atom or an ion is the highest.
In other words, the atoms or ions occupy the lattice points in a
crystalline solid.

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Unit cell parameter or lattice parameters
The three intercept quantities a, b and c are called
the fundamental translational vectors (or) axial
lengths (or) intercepts (a, b and c) and three inter
facial angles are called unit cell parameter (or)
lattice parameters.
Primitive cell: A primitive cell is the simplest type of unit cell which
contains only one lattice point per unit cell (contains lattice points at its
corner only) Simple Cubic (SC)
Non-Primitive cell: If there are more than one lattice point in an unit cell,
it is called a non-primitive cell (BCC and FCC).
Co-ordination number: Co-ordination number is the number of nearest
neighboring atoms to a particular atom. (Or)
Co-ordination number is the number of nearest neighbors directly
surrounding a given atom.
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Single Crystal:
A single-crystal, or monocrystalline, solid is a material in which the
crystal lattice of the entire sample is continuous and unbroken to
the edges of the sample, with no grain boundaries.
The absence of the defects associated with grain boundaries can
give monocrystals unique properties, particularly mechanical,
optical and electrical, which can also be anisotropic, depending on
the type of crystallographic structure.

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 Crystal Systems and Bravais Lattices
By assigning specific values for axial lengths and interaxial angles,
unit cells of different types can be constructed.
Crystallographers have shown that only seven different types of
unit cells are necessary to create all point lattices.
The 14 possible ways of arranging points in space lattice such that,
all lattice points have exactly the same surroundings. These 14
lattice in seven crystal structure are called Brava is lattice.
These crystal systems are listed in Table 1.
There are four basic types of unit cells:
➢ Simple
➢ Body-centered
➢ Face-centered
➢ Base-centered
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Table-1: Classification of Space Lattices by Crystal System
(Bravis Lattices)

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In the cubic system there are three types of unit cells:

Simple cubic Face-centered cubic Body-centered cubic

In the orthorhombic system all four types are represented.

Simple Base-centered Face-centered Body-centered

orthorhombic orthorhombic orthorhombic orthorhombic
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In the tetragonal system there are only two:

Simple tetragonal Body-centered tetragonal

The monoclinic system has simple and base-centered unit cells:

Simple monoclinic Base-centered monoclinic

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The rhombohedral, hexagonal, and triclinic systems have only one
simple type of unit cell.

Simple rhombohedral
Simple hexagonal Simple triclinic

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 Simple cubic Body-centered cubic Face-centered cubic
Figure-3: Unit cells in the cubic crystal system: In the line-and-ball
drawings in the top row, only the centers of spheres (atoms) are shown
at their respective positions in the unit cells. The space-filling models in
the bottom row show contacts between spheres (atoms).
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Figure-4: How spheres are shared between or among unit cells. For a
sphere in the middle of the unit cell, there is no sharing; on a face 1/2 of
the sphere is in the unit cell; at an edge only 1/4 of the sphere is in the
unit cell; and in a corner only 1/8 is contained within the unit cell.
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Effective number of atoms in a cubic unit cell:

Body-centered Face-centered Simple cubic

cubic cubic
BCC lattice:
In the BCC unit cell effective number of atoms = 8 corner atoms ×
(1/8) (each atom is shared by 8 unit cells) + 1 center atom = 2
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FCC lattice:
In the FCC unit cell effective number of atoms = 8 corner atoms ×
(1/8) (each atom is shared by 8 unit cells) + 6 face-centered atoms
× 1/2 (each shared by two unit cells) = 4
SC lattice:
In the SC unit cell effective number of atoms = 8 corner atoms ×
(1/8) (each atom is shared by 8 unit cells) = 1

Relationship between the edge length of the unit cell, a, and the
radius of the atoms, r:
Because the contact between atoms is different for each of the
three types, the relationship between the edge length and the atom
radius is also different for each.

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Simple cubic cell
In the simple cubic cell, where the atoms meet along the edge of
the cell, the edge of each cell is twice the radius of the atom: a = 2r.

Simple cubic cell : a = 2r

Show that for BCC and FCC crystal structure, the lattice constants
𝟒𝒓 𝟒𝒓
are given by a = and a = respectively where r is the atomic
𝟑 𝟐
radius.
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In the face‐centered cell, the contact is along the face diagonal. A
face diagonal passes through the diameter of the atom in its face
(a distance of 2r) and half way through each of two corner atoms
for a distance of r from each. The total distance along the face
diagonal is therefore 4r and each edge has a length of a. From the
Pythagorean theorem, a2 + a2 = (face diagonal)2 or face diagonal =
a = 2 𝟐r.

b= 4r
b2 = a2 + a2
2a2 = 16r2
𝟐a = 4r
a = 2 𝟐r

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In the body‐centered cell, the atoms meet along the body
diagonal. The diagonal passes through the diameter of the atom in
the center of the cell, but also passes half way through each of the
corner atoms. The contribution from each of the two corner atoms
is r, and the contribution from the center atom is 2r, so that the
entire body diagonal has a length of 4r. In this case the right
triangle for the calculation is composed of the body diagonal (4r),
an edge (a) and a face diagonal (a 𝟐 ), outlined in red in the figure
below, to give a2 + (a 𝟐 )2 = (4r)2 or a 𝟑 = 4r.
b2 = a2 + a2 = 2a2
c2 = a2 + b2
c = 3a2
b c = 𝟑a =4r
𝟒𝒓
a=
𝟑
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Atomic packing factor
Atomic packing factor (APF) or packing efficiency indicates how
closely atoms are packed in a unit cell and is given by the ratio of
volume of atoms in the unit cell and volume of the unit cell.
Volume of atoms in unit cell*
APF =
Volume of unit cell
*assume hard spheres
Simple Cubic Structure : 𝟒
Volume of a atom (sphere) = πr3
𝟑
volume
atoms atom
4
unit cell 1 p (0.5a) 3
3
APF = = 0.52
a3
a = 2r
Only Polonium (Po) has this structure)
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 Body Centered Cubic Structure (BCC)
Atoms touch each other along cube diagonals within a unit cell.
Examples: Cr, W, Fe (α), Tantalum, Molybdenum
3a

c a
b
2a
𝟒𝒓
b2 = a2 + a2 = 2a2 ; b= 𝟐a c2 = a2 + b2 = 3a2; c= 𝟑a =4r; a =
𝟑
atoms volume
4
unit cell 2 p ( 3a/4) 3
3 atom
APF =
3 volume
a
unit cell
= 0.68 19
 Face Centered Cubic Structure (FCC)
Atoms touch each other along face diagonals.
Examples: Al, Cu, Au, Pb, Ni, Pt, Ag

b= 4r; b2 = a2 + a2; 2a2 = 16r2;

𝟐 a = 4r; r = 𝟐𝐚/𝟒

atoms volume
4
unit cell 4 p ( 2a/4) 3
3 atom
APF =
3 volume
a
= 0.74 unit cell
The maximum achievable APF!
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 Hexagonal and cubic close-packing
The following figures show the different ways of packing atoms.
Figures (b) and (c) show the most efficient way in which atom can
arrange themself. Such an arrangement is close-packed, and
spheres that are not on the edges of the assembly are in contact
with six other spheres within the layer (c).

Square packed Close-packed Hexagonal motifs

(a) (b) (c)
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The two close-packed arrangements are distinguished in that one
contains two repeating layers, ABABAB. . . , while the second
contains three repeating layers, ABCABC. . .
Layer A
Layer B
Layer C

Layer A
Layer A Layer A Layer B
Layer B Layer A

ABABAB. . . Stacking Sequence: hexagonal close-packing (hcp)

ABCABC. . . Stacking Sequence: cubic close-packing (ccp)
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 Close-Packed Structure
In chemistry, crystallography, and materials science the
coordination number of a central atom in a molecule or crystal is
the number of its near neighbors.

HCP CCP
ABA and ABC close-packed arrangements, the coordination number of
each atom = 3+6+3 = 12.
Examples (HCP): Cd, Mg, Ti, Zn, Re, Co
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 Number of atoms in HCP unit cell

▪ Three full atoms within the volume of per unit cell.

▪ The atoms at the center of the top face and base are shared
by only two unit cells.
▪ Each of the 12 atom at the corner of the top face and the
base are shared by 6 HCP unit cells.
3  1 = 3 center atoms
2  (½ ) = 1 face atom = 6 atoms
12  (1/6) = 2 corner atoms 24
 Show that the atomic packing factor for HCP is 0.74.
The APF is the ratio of the total sphere volume, Vs (volume of atoms
in unit cell) to the unit cell volume, Vc.
𝐕𝐬
APF =
𝐕𝐜
For HCP, there are the equivalent of six spheres per unit cell, and thus
𝟒
Vs = 6  πr3 = 8pr3
𝟑
Now, the unit cell volume is the product of the base area times the
cell height, c. The following figure shows an HCP unit cell and the
basal plane

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The area of equilateral triangle, OAB = ½  AB  OP
= ½  AB  AO Sin60o
= ½  a  a Sin60o
𝟑 2
= a
𝟒
𝟑 2 𝟑 𝟑 2
Thus, the area of the basal plane = 6  a = a.
𝟒 𝟐
Further, as can be seen from the figure of basal plane , a = 2r.
𝟑 𝟑
Therefore, the base area = (2r)2 = 6r2 𝟑
𝟐
The relation between the unit cell height, c and the basal plane
length, a is given as:
c/a = 1.63
Thus, c = 1.63a = 1.63  (2r) = 3.26r
The unit cell volume can now be calculated as:
Vc = c  base area = 3.26r  10.392r2
Vc = 33.878r3
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 𝐕𝐬 𝟖𝛑𝐫 𝟑
Thus, APF = 𝐕𝐜 = 𝟑 = 0.74
𝟑𝟑.𝟖𝟕𝟖𝐫

Mass of Atoms in Unit Cell

Density =  =
Total Volume of Unit Cell
nA
 = V N
C A

where n = number of atoms/unit cell

A = atomic weight
VC = Volume of unit cell = a3 for cubic
NA = Avogadro’s number
= 6.023 x 1023 atoms/mol

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 Example: Cr (BCC) 𝟒𝒓
A = 52.00 g/mol For BCC, a =
𝟑
r = 0.125 nm
n=2

atoms
g
unit cell 2 52.00
mol
=
a3 6.023 x 1023
volume atoms
unit cell mol

theoretical = 7.18 g/cm3

actual = 7.19 g/cm3

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❖ Calculate the radius of an iridium atom, given that Ir has an
FCC crystal structure, a density of 22.4 g/cm3, and an atomic
weight of 192.2 g/mol.
❖ Rhodium (atomic weight = 102.91 g/mol) has an atomic radius
of 0.1345 nm and a density of 12.41 g/cm3. Is the structure
face-centered cubic (fcc) or body-centered cubic (bcc)?
❖ Copper (Atomic weight = 63.5) has FCC structure and its
atomic radius is 1.273 Å. Find its lattice parameter and density
of Copper.
❖ Urbium (Ub) is an upscale element found in large cities. Its
unit cell is cubic. Using the values of its molar volume and
lattice constant, determine the crystal structure of Ub.
DATA: molar volume, Vmol = 9.41 cm3/mol and lattice constant,
a = 3.15 Å
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Solution: 𝒏𝑨 𝑨
= =
𝒂𝟑 𝑵𝑨 𝑽𝒎

𝒏𝑨 𝑨 𝒂𝟑 𝑵𝑨
 = n=
𝒂 𝟑 𝑵𝑨 𝑽𝒎 𝑽𝒎

Given Data, molar volume, Vm = 9.41 cm3/mol

Lattice constant, a = 3.15 Å = 3.15  10–8 cm
Result: n = 2

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