MSE203/203A

Structure and Characterization of Materials

Tutorial: 11-11:50 Thursdays
Submission: by 11 am on the corresponding Tutorial day

Assignment 2
Question 1

We have studied the concept of group in the class. We also studied the group
theory application for a fold four symmetry operator in a Swastika and created the
multiplication table for the same. Construct the multiplication table for a square
with a 4mm point group symmetry that has four additional mirrors as symmetry
operators apart from a 4 fold. [20]

o𝝆 𝝆 𝟏 𝝆 𝟐𝝆 𝟑𝟎
𝝆 𝟎𝝆 𝟎𝝆 𝟏 𝝆 𝟐𝝆 𝟑
𝝆 𝟏𝝆 𝟏𝝆 𝟐 𝝆 𝟑𝝆 𝟎
0° anticlockwise rotation @ centre 𝝆 𝟎
𝝆 𝟐𝝆 𝟐𝝆 𝟑 𝝆 𝟎𝝆 𝟏90° anticlockwise rotation @ centre𝝆 𝟏
𝝆𝟐
𝝆 𝟑𝝆 𝟑𝝆 𝟎 𝝆 𝟏𝝆 𝟐180° anticlockwise rotation @ centre
𝝆𝟑
270° anticlockwise rotation @ centre
o 𝝆𝟏
𝝆𝟎 𝝆𝟐
𝝆𝝁𝟑
𝝁𝟐
𝟏 𝜹𝜹
𝟏 𝟐
𝝆𝟎
𝝆𝟎𝝆𝟏
𝝆𝟐𝝆𝟑
𝝆𝟏
𝝆𝟏𝝆𝟐
𝝆𝟑𝝆𝟎
𝝆𝟐
𝝆𝟐𝝆𝟑
𝝆𝟎𝝆𝟏
𝝆𝟑
𝝆𝟑𝝆𝟎
𝝆𝟏𝝆𝟐
𝝁𝟏
𝝁𝟐
𝜹𝟏
𝜹𝟐
Mirror along x 𝝁𝟏
Mirror along y 𝝁𝟐
Mirror on diagonal with positive slope 𝜹𝟏
Mirror on diagonal with negative slope 𝜹𝟐
Solution 1

• We have learned how to prepare the multiplication table

• A symmetry operator takes the motif/point to another position that is indistinguishable
(self-coincidence)
• Multiplication table offers all possible combinations of achieving self-coincidence by
different symmetry operators
• A four-fold in the Swastika, offers 4 similar positions and overall there are 16combinations of
operators
• For the square there are 4 rotation operators and 4 mirrors so a total 8 fundamental
2 1
positions and 64 possible combinations
• Swastika has multiplicity of 4 and Square has multiplicity of 8a
𝝆 𝟎[1, 2, 3, 4]  [1, 2, 3, 4] 𝝁 𝟏 [1, 2, 3, 4]  [4, 3, 2, 1]
𝝆 𝟏[1, 2, 3, 4]  [2, 3, 4, 1] 𝝁 𝟐 [1, 2, 3, 4]  [2, 1, 4, 3]
𝝆 𝟐[1, 2, 3, 4]  [3, 4, 1,2] 𝜹 𝟏 [1, 2, 3, 4]  [1, 4, 3, 2] 3 4
𝝆 𝟑[1, 2, 3, 4]  [4, 1,2, 3] 𝜹 𝟐 [1, 2, 3, 4]  [3, 2, 1, 4]
o 𝝆𝟏
𝝆𝟎 𝝆𝟐
𝝆𝝁𝟑
𝝁𝟐
𝟏 𝜹𝜹
𝟏 𝟐
𝝆𝟎
𝝆𝟎𝝆𝟏
𝝆𝟐𝝆𝝁
𝟑 𝝁𝟐𝜹𝜹
𝟏 𝟏 𝟐
2 1
𝝆𝟏
𝝆𝟏𝝆𝟐
𝝆𝟑𝝆𝟎
𝝆𝟐
𝝆𝟐𝝆𝟑
𝝆𝟎𝝆𝟏
𝝆𝟑
𝝆𝟑𝝆𝟎
𝝆𝟏𝝆𝟐
𝝁𝝁
𝟏 𝟏
4
3
𝝁𝝁
𝟐 𝟐
𝜹𝟏
𝜹𝟏 Let us try to fill the 4th quadrant
𝜹𝟐
𝜹𝟐 There is no effect
by operation𝝆 𝟎
𝝆 𝟎[1, 2, 3, 4]  [1, 2, 3, 4] 𝝁 𝟏 [1, 2, 3, 4]  [4, 3, 2, 1]
𝝆 𝟏[1, 2, 3, 4]  [2, 3, 4, 1] 𝝁 𝟐 [1, 2, 3, 4]  [2, 1, 4, 3]
𝝆 𝟐[1, 2, 3, 4]  [3, 4, 1,2] 𝜹 𝟏 [1, 2, 3, 4]  [1, 4, 3, 2]
𝝆 𝟑[1, 2, 3, 4]  [4, 1,2, 3] 𝜹 𝟐 [1, 2, 3, 4]  [3, 2, 1, 4]
o 𝝆𝟏
𝝆𝟎 𝝆𝟐
𝝆𝝁𝟑
𝝁𝟐
𝟏 𝜹𝜹
𝟏 𝟐
𝝆𝟎
𝝆𝟎𝝆𝟏𝝆𝟐
𝝆𝝁𝟑 𝝁𝟐 𝜹𝜹
𝟏 𝟏 𝟐
2 1
𝝆𝟏
𝝆𝟏𝝆𝟐𝝆𝟑
𝝆𝟎
𝝆𝟐
𝝆𝟐𝝆𝟑𝝆𝟎
𝝆𝟏
𝝆𝟑
𝝆𝟑𝝆𝟎𝝆𝟏
𝝆𝟐
𝝁𝝁 𝝆 𝝆
𝟎
𝝆𝟑
𝟐 𝝆𝟏
𝟏 𝟏
𝝆𝝆 𝝆 3 4
𝝁𝝁 𝟐
𝝆𝟐 𝟎 𝟏 𝟑
𝟐
𝜹 𝝆𝝆 𝝆𝝆
𝜹𝟏 𝟏 𝟏 𝟑 𝟎 𝟐

𝜹𝟐
𝜹𝟐 𝝆𝟑𝝆𝝆𝟏 𝝆𝟎
𝟐

𝝁 𝟏 [1, 2, 3, 4]  [4, 3, 2, 1]
𝝁 𝟐 [1, 2, 3, 4]  [2, 1, 4, 3]
𝜹 𝟏 [1, 2, 3, 4]  [1, 4, 3, 2]
𝜹 𝟐 [1, 2, 3, 4]  [3, 2, 1, 4]
o 𝝆𝟏
𝝆𝟎 𝝆𝟐
𝝆𝝁𝟑
𝝁𝟐
𝟏 𝜹𝜹
𝟏 𝟐
𝝆𝟎
𝝆𝟎𝝆𝟏𝝆𝟐
𝝆𝝁𝟑 𝝁𝟐𝜹𝜹
𝟏 𝟏 𝟐
2 1
𝝆𝟏
𝝆𝟏𝝆𝟐𝝆𝟑
𝝆𝜹𝟎 𝜹𝟐
𝟏
𝝁𝝁𝟐 𝟏
𝝆𝟐
𝝆𝟐𝝆𝟑 𝝆𝝁
𝝆𝟎 𝟏
𝝁𝟏
𝟐 𝜹𝟐𝜹𝟏
𝝆𝟑
𝝆𝟑𝝆𝟎𝝆𝟏
𝝆𝟐𝜹𝟐𝜹𝟏𝝁𝝁𝟏 𝟐

𝝁𝝁 𝝆 𝝆
𝟎
𝝆𝟑
𝟐 𝝆𝟏
𝟏 𝟏
𝝆𝝆 𝝆 3 4
𝝁𝝁 𝟐
𝝆𝟐 𝟎 𝟏 𝟑
𝟐
𝜹 𝝆𝟏𝝆𝝆 𝝆
𝜹𝟏 𝟏 𝟑 𝟎 𝟐

𝜹𝟐
𝜹𝟐 𝝆𝟑𝝆𝝆𝟏 𝝆𝟎
𝟐

𝝁 𝟏 [1, 2, 3, 4]  [4, 3, 2, 1]
𝝁 𝟐 [1, 2, 3, 4]  [2, 1, 4, 3]
𝜹 𝟏 [1, 2, 3, 4]  [1, 4, 3, 2]
𝜹 𝟐 [1, 2, 3, 4]  [3, 2, 1, 4]
o 𝝆𝟏
𝝆𝟎 𝝆𝟐
𝝆𝝁𝟑
𝝁𝟐
𝟏 𝜹𝜹
𝟏 𝟐
𝝆𝟎
𝝆𝟎𝝆𝟏 𝝆𝟐
𝝆𝝁𝟑 𝝁𝟐𝜹𝜹
𝟏 𝟏 𝟐
2 1
𝝆𝟏
𝝆𝟏𝝆𝟐 𝝆𝟑
𝝆𝜹𝟎 𝜹𝟐
𝟏
𝝁𝝁𝟐 𝟏
𝝆𝟐
𝝆𝟐𝝆𝟑 𝝆𝝁
𝝆𝟎 𝟏
𝝁𝟏
𝟐 𝜹𝟐𝜹𝟏
𝝆𝟑
𝝆𝟑𝝆𝟎 𝝆𝟏
𝝆𝟐𝜹𝟐𝜹𝟏𝝁𝝁𝟏 𝟐

𝝁𝝁 𝜹 𝝁 𝜹
𝟐
𝝆 𝝆
𝟎
𝝆𝟑
𝟐 𝝆𝟏
𝟏 𝟏 𝟐 𝟏
𝝆𝝆 𝝆 3 4
𝝁𝝁 𝜹
𝟐 𝝁 𝜹 𝝆𝟐 𝟎 𝟏 𝟑
𝟐 𝟏 𝟏 𝟐
𝜹 𝝁 𝝁 𝝆𝟏𝝆𝝆 𝝆
𝜹𝟏 𝟏 𝟏
𝜹𝟐 𝟐 𝟑 𝟎 𝟐

𝜹𝝁
𝜹𝟐 𝜹𝟏𝝁𝟏𝝆𝟑𝝆𝝆𝟏 𝝆𝟎
𝟐
𝟐 𝟐
Question 2

Construct a square lattice with a unit length of 1 cm. Include the following
shapes at each lattice point and determine the point group of each motif and
the crystal/pattern. [20]

(a) (b) (c) (d)

Solution 2

(a)

This is a perfect square with

a point group 4mm

The square lattice also has 4mm point

group

The crystal has 4mm point group

 (b)

This is a square with a pattern that has

both horizontal and vertical mirrors with
two-fold so 2mm point group

The square lattice also has 4mm point

Group

The crystal has 2mm point group

 (c)

This is a square with a pattern that has a

two-fold and mirrors along the diagonals of
the larger square so 2mm point group

The square lattice also has 4mm point

Group

The crystal has 2mm point group

 (d)

This is a square with a pattern thatonly has

a mirror so the point group is m

The square lattice also has 4mm point

group

The crystal has m point group

Question 3

2D materials are generating a lot of interest in for a wide variety of applications

so much so that there is research going on in almost every department at IIT
Kanpur and elsewhere. A single layer of graphene (left) and 2D MoS2 (right) is
provided below. Mark the lattice, motif, unit cell and mention the point group
symmetry of the crystal. [10]

Blue atom is
molybdenum
and yellow is
sulphur
Solution 3 (a)

Graphene sp2 hybridization, 3 electrons involved

Honeycomb structure is not even a lattice (we discussed this in te class)

Choose lattice points at centre of each ring

Lattice: black points
hexagonal

Motif: One ring of 6 carbon

a2
atoms – this is still 2 carbon a1
atoms – each atom shared
with 3 unit cells-no. of atoms
per unit cell is 2

Point group of lattice and

motif: 6mm
Motif chosen
in the solution
What if you see this..

Will your answer change ?

Just float this and ask them to think about it

Answer is no as the entire ring is the motif and there is no change in bonding
Solution 3 (b)
Considering the structure as a strict monolayer,
there is a three fold at Mo atoms and the motif
is one Mo atom with three S atoms in plane and
one above and one below

The in plane S atoms are shared between 3 Mo

atoms, so there is one S atom for one Mo atom
in the plane

Out of plane S atom is shared between two Mo

Blue atom is atoms so these is one out of plane S atom per
molybdenum Mo atom
and yellow is
sulphur
This maintains stoichiometry ofMoS2
 Figure above has composition MoS2
Monolayer MoS2 has S atoms above
with 3-fold
and below a ring of Mo and S atoms
with 3 fold coordination

There are 2 S atoms at the centre of

Out of plane bonds have stoichiometry each ring
of MoS with a horizontal mirror
Lattice points at the location of Mo atoms
Rhombic lattice with 6mm point group
symmetry
MoS2 ring is motif with 3m point group
Question 4

Construct a centered rectangular lattice. This lattice has a conventional cell that has
two lattice points per cell that is it is doubly primitive. Construct another doubly
primitive cell and two distinct primitive cells in the lattice. Comment on the reasons
for opting a doubly primitive cell over a primitive cell. [10]
Solution 4

D o u b ly n o n -p rim itiv e U C

P rim itiv e U C

b
a
Unit cell: It is the choice of an individual. There are 5 possible unit cells in 2D.

Centered rectangular cell has 2mm point group over 2 fold of other primitive unit cells

One could have taken an oblique unit cell for rectangular lattice but we prefer
rectangular as it captures the 2 fold symmetry of the pattern.

Ref. https://home.iitk.ac.in/~sangals/crystosim/crystaltut.html