Lecture-3: Number of Atoms, Fundamental Quantities Relating To Crystal Structure

Lecture-3
Number of atoms, fundamental

quantities relating to crystal
structure
Objective
• Number of atoms per unit cell

• Fundamental Quantities
• Calculation of Packing Factor
• Calculation of lattice constant
Number of atoms
• The formula for the total number of atoms in

a unit cell is
NfNc
N = Ni + +
2 8
N i = Points inside the cell
N f = Ponts on faces of the cell
N c = Points at corners of the cell
Number of atoms calc
Nf Nc 8
N = Ni + + = 0+ 0+ =1
2 8 8
Nf Nc 8
N = Ni + + = 1+ 0 + = 2
2 8 8
Nf Nc 6 8
N = Ni + + = 0+ + = 4
2 8 2 8
N B Nc 2 8
N = Ni + + = 0+ + = 2
2 8 2 8
Fundamental Quantities
• Atomic radius. Atomic radius is defined as half the distance
between the nearest neighboring atoms in a crystal of pure
element. Usually, it is expressed in terms of the cube edge a. It
must be remembered that any two nearest neighboring atoms
touch each other.
• Atomic packing factor. It is defined as the ratio of the volume
occupied by the atoms in a unit cell (v) to the total volume of the
unit cell (V). It is also called packing factor or relative density of
packing. i.e. v/V.
• Coordination number (N). It is defined as the number of
equidistant nearest neighbors that an atom has in a given
structure. More closely packed structure has greater
coordination number. In other words, The number of oppositely
charged ions surrounding any particular ion in a unit cell is called
the coordination number of that particular ion.
Atomic Radius
It is defined as half the
distance between nearest
neighbors in a crystal of a
pure element. Usually, it is
expressed in terms of the
cube edge a. It must be
remembered that any two
nearest neighboring atoms
touch each other
Simple Cubic Crystal Structure
Simple cubic structure
.
a Nf Nc
r = N = Ni + +
2 2 8
8
N = 0+ 0+ =1
8
4 3 4  a  4a 3 a 3
3
Volume of 1 atom = r =    = =
3 3 2 24 6
Volume of unit cell = a 3
a 3 
P.F = a =
3
= 0.52
6 6
Example : Po
Body centered cubic
BCC Structure
. CN
r =
2
AC = AB + BC =
2 2
( )2
2a + a 2 = 3a 2 = 3a
CN AC 3a
Now, r = = =
2 4 4
Nf Nc 8
N = Ni + + N = 1+ 0 + =2
2 8 8
3
4 3 8  3a  3 3a 3 3a 3
Volume of 2 atom = 2  r =    =
 =
3 3  4  24 8
Example : Na, Fe, Cr, Wt
3a 3 3
P.F = a =
3
= 0.68
8 8
Face centered cubic
FCC Structure
. CN
r =
2
AC = AB 2 + BC 2 = a2 + a2 = 2a 2 = 2a
N AC 2a
Now, r = =
4 4
Nf Nc 6 8
N = Ni + + N = 0+ + =4
2 8 2 8
Example : Cu, Al, Pb, Ag 3
4 3 16  2a  2 2a 3 2a 3
Volume of 4 atom = 4  r =    =
 =
3 3  4  12 6
2a 3 2
P.F = a =
3
= 0.72
6 6
Coordination Number
Simple Cubic Structure In this case, the coordination
number is six. It is so because
each corner atom is linked with
seven other unit cells that can
be imagined to be built around
the unit cell containing the
atom. In that case, each corner
atom has four neighbors in the
same plane, one vertically above
and one immediately below,
giving a total of six nearest
neighboring atoms.
Coordination Number
Body Centered Cubic Structure
It should be noted that in this

case, the nearest neighbors of
any corner atom are the body-
centered atoms. Since, there are
eight surrounding unit cells for
any corner atom, their eight-
centered atoms from the nearest
neighbors for any corner atom
Coordination Number
Face Centered Cubic Structure
The coordination number of such

a structure is twelve. In this case,
the nearest neighbors of any
corner atom are the face-
centered atoms of the
surrounding unit cells. Any corner
atom has four such atoms in its
own plane, four in a plane above
it and four in a plane below it.
Calculation of Lattice constant
• If a is the lattice constant and ρ the density of the
crystal, then the mass of the unit cell is ρa3. If n is
the number of atoms or molecules in the unit cell,
M the atomic weight or molecular weight of the
crystal, N the Avogadro’s number then the mass of
the unit cell = nM/N. i.e
Mn
a =3
N
Mn
a =
3
N
1/ 3
 Mn 
a =
 N 

 

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Lecture-3

Number of atoms, fundamental

• Number of atoms per unit cell

• The formula for the total number of atoms in

Volume of unit cell = a 3

It should be noted that in this

The coordination number of such

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