SPACE LATTICES

MATERIALS SCIENCE
Part of & A Learner’s Guide
ENGINEERING
AN INTRODUCTORY E-BOOK
Anandh Subramaniam & Kantesh Balani
Materials Science and Engineering (MSE)
Indian Institute of Technology, Kanpur- 208016
Email: anandh@iitk.ac.in, URL: home.iitk.ac.in/~anandh
http://home.iitk.ac.in/~anandh/E-book.htm
Space Lattice A lattice is also called a Space Lattice (or even Bravais Lattice in some contexts)

 An array of points in space such that every point has identical

surroundings. Note: this is the formal definition of a lattice
 Whichever point in the lattice you ‘sit’ (position yourself), space should look identical to
you.
 This automatically implies two properties of lattices
 In Euclidean space lattices are infinite (infinite array)
 Lattices ‘have translationalorperiodicity’

Translationally periodic arrangement of points in space is called a lattice*

 We can have 1D, 2D or 3D arrays (lattices)
The motif associated with these lattices can themselves be 1D, 2D or 3D ‘entities’.

* this definition arises naturally from the first definition.

Note: points are drawn with finite size for clarity  in reality they are 0D (zero dimensional).
1D Lattices
1D Lattices Construction of a 1D lattice
These points are shown as ‘finite’
 Let us construct a 1D lattice starting with two points circles for better ‘visibility’!

The point on the right has one to the left and hence by the requirement of identical surrounding
the one of the left should have one more to the left

By a similar argument there should be one more to the left and one to the right

This would lead to an infinite number of points

 
The infinity on the sides would often be left out from schematics

In 1D spherical space a lattice can be finite!

1D Lattices
a
Starting with a point the lattice translation vector (basis vector) can generate the lattice
Though this is called a lattice parameter it is
 In 1D there is only one kind of lattice. better described as the unit cell parameter

 This lattice can be described by a single lattice parameter (a).

 In 1D the action of a mirror operator is same as that of a 2-fold or a inversion operator
(Mirror  2-fold  Inversion).
 In 1D the mirror and the 2-fold axis reduce to a point. I.e. the mirror in 1D is no longer a
plane, but a point. Similarly, the 2-fold axis is not a line, but a point. (Shown below for a two line segment object).
 In the 1D lattice the mirrors are at lattice point (m0) and midway between them (m½).
 Other symmetries (3-fold, screw axis, etc.) do not exist in 1D.1
 To obtain a 1D crystal this lattice has to be decorated with a motif.
 The unit cell for this lattice is a line segment of length a.

 

Click here to see how symmetry operators generate the 1D lattice

Note: Basis vector should not be confused with the basis ( the motif)
How can make some 1-D crystals out
Click here
of the lattice we have constructed
2D Lattices
2D Lattices
 2D lattices can be generated with two basis vectors
 They are infinite in two dimensions
 There are five distinct 2D lattices:
1 Square
2 Rectangle
3 Centered Rectangle
4 120 Rhombus
5 Parallelogram (general)
This aspect can be quite confusing

 Note that in the classification of lattices, we are considering the shape of the unit
cell and the disposition of lattice points with respect to that unit cell (i.e., “are
there a lattice points only in the corners?”, “is there lattice point at the centre
also?”).
 However, at the heart of the classification is the symmetry of the
lattice.

To simplify matters:
In this set of slides we will NOT consider symmetries with translation built into them (e.g. glide reflection)
2D Lattices
                

                

                

                

                

                

                

                

b 
            
a
   
Two distances: a, b
b 
               

a There are three lattice parameters which describe this lattice

One angle: 
Two basis vectors generate the lattice = 90 in the current examplef
 Four (4) Unit Cell shapes in 2D can be used for 5 lattices as follows:
 Square  (a = b,  = 90) There are 3 lattice parameters in 2D (two
distances and one included angle)
 Rectangle  (a, b,  = 90)
 120 Rhombus  (a = b,  = 120)
Though these are called lattice parameters it is
 Parallelogram (general)  (a, b, ) better described as the unit cell parameters

 It is clear some of them require more parameters to describe than others.

I.e. might exist constraints (amongst these parameters), which reduces the
number of independent lattice parameters.
 Some of them have special constraints on the angle.
 Can we put them in some order?
 The next slide defines a parameter called ‘terseness’ to order them.
Progressive relaxation of the constraints on the lattice parameters amongst the FIVE 2D lattice shapes

• p’ = number of independent parameters = (p  e)

(discounting the number of =)
• c = number of constraints (positive  “= some number“)
• t = terseness = (p  c)
(is a measure of the ‘expenditure’ on the parameters

Square (p’ = 2, c = 2, t = 1) Rhombus (p’ = 2, c = 2, t = 1)

a=b a=b
 = 90º  = 120º
Increasing number t

Note how the Square and the Rhombus are in the same level
Rectangle (p’ = 3, c = 1 , t = 2)
ab E.g.
 = 90º for Square: there are 3 parameters (p)
and
1 “=“ amongst them (e)
Parallelogram (p’ = 3, c = 0 , t = 3)  p’ = (p  e) = (3  1) = 2
ab

Now let us consider the 5 lattices one by one
 Unit Cell with
1 Square Lattice Symmetry elements
(rotational) overlaid

Rotational + Mirrors

Symmetry

4mm
b a
4mhmd
Note that this 4-fold is present in the
lattice (and not in the square shaped
unit cell)

Lattice parameters: a = b,  = 90 Note that the horizontal and vertical mirrors
pass through lattice points and between them.
Also, the 4-folds are present at the lattice
Note if I change the unit cell the lattice points and the centre of the unit cell.
Note that these vectors are parameters will change
translational symmetry
operators (i.e. act repeatedly!)
Why put rotational symmetry elements onto a lattice?
They are NOT ‘mere’ vectors!
(aren’t lattices built just out of translation?)
A note on the symmetry Note that the periodicity of the
lattice is a & b
 but the periodicity of the mirrors
along x, y are a/2 and b/2
Rotational + Mirrors

Symmetry

4mm

This (4mm) is the symmetry of the square lattice.

 Crystals based on the square lattice can have lower symmetry than the lattice itself.
 If the crystal based on the square lattice has 4mm or 4 symmetry then the crystal will be
called a Square Crystal (else not).
 Unit Cell with
2 Rectangle Lattice Symmetry elements
(rotational) overlaid

Rotational + Mirrors

2mhmv

2mm

Note that the horizontal and vertical mirrors

pass through lattice points and between them.
Lattice parameters: a, b,  = 90 Also, the 2-folds are present at the lattice
points and between the lattice points.

2-folds are present at lattice points and between them.

The shortest lattice translation vector (a < b) Mirrors pass through lattice points and between them.
3 Centred Rectangle Lattice Unit Cell with Symmetry
elements (rotational) overlaid
Lattice parameters: a, b,  = 90

Rotational + Mirrors

2mhmv 2mm

(a  b )
2

We will see the utility of the shortest lattice

translation vector in the topic on dislocations

Continued…
Funda Check How do I understand the term “centred rectangle lattice”?

 The term can be understood in two parts:

 Centred + Rectangle
 Rectangle + Lattice
 “Centred Rectangle” refers to the presence of an additional lattice point at the centre of a
reference unit cell (which is in the shape of a rectangle). Here the shape of the unit cell is
being considered.
 In the case of the “rectangle lattice” the term rectangle refers to the symmetry possessed by
the lattice (which is ‘2mm’).
Funda Check For the centred rectangle lattice, can I not chose the simple rhombus cell?

 At first glance it might seem that the rhombus cell has lower symmetry than the centred
rectangle cell. Thus we resort to the rectangle guide cell and we refer to the lattice as the
centred rectangle lattice.
 However a closer inspection shows that both the unit cells have the same symmetry of
2mm. And given that the rhombus is smaller we should have chosen this as the unit cell and
hence we should refer to the lattice as rhombus lattice (or general rhombus, lattice where the
included angle cannot be 120).
 Then why do we chose to call the lattice as centred rectangle lattice and not the rhombus
lattice? This question is similar to the question we will ask in the case of the orthorhombic
lattices and the answer can be found here (click here).

2mm

Symmetry of
the unit cell

2mm
4 120 Rhombus Lattice Unit Cell with Symmetry
elements (rotational) overlaid
Lattice parameters: a = b,  = 120

Note that the unit

cell has only 2mm
Rotational + Mirrors symmetry (it is a
rhombus)

6m1m2
a b
Note the presence of the 3-folds
Note m1 and m2 are 30 apart

6mm

 The 120 rhombus lattice has 6mm symmetry. Additional 3-folds and 2-folds are also present
(as marked in the figure).
 The shortest lattice translation vectors are: a, b & (a + b).
Continued…
 Note: this is a rhombus lattice with a very specific angle. A general rhombus where α120
will be listed under centred rectangle lattice.

General rhombus 
centred rectangle

Note: the rhombus shaped unit cell itself does not have a 6-fold symmetry. This implies that the unit cell
has ‘much’ lower symmetry than the lattice.

 Why can’t I use the rectangle unit cell? Like the way I did for the centred rectangle lattice
(where again the rhombus unit cell was available).
 In principle one can use this rectangle cell with a lattice centering. A compound hexagonal cell
(not a unit cell) can be made with this 120 rhombus cell (as in the next slide), which has 6-
fold symmetry.

Q: I have seen a different representation of the

same unit cell WITHOUT the 6-folds. How come?
Continued…
The Hexagon shaped cell

1/3 contribution to cell

 1/3 6 = 2

1 (full) contribution to ce

Often one might see a cell in the form of a hexagon.

 This is not a conventional cell (as it is not in the shape of a parallelogram).
 This is actually a combination of 3 cells.
 This cell brings out the hexagonal symmetry of the lattice.
 It is triply non-primitive (3 lattice points per cell).
5 Parallelogram/Oblique Lattice
Unit Cell with
Symmetry elements
overlaid

Lattice parameters: a, b,   90

There are no mirrors in parallelogram lattice

 A general parallelogram (or often called a oblique) lattice has only 2-fold symmetry
elements.
 The 2-folds are present at the lattice points and centres of edges and faces of the unit cell.
 The included angle cannot be 90 (as this will lead to a rectangle lattice).
 In effect the rectangle lattice and the oblique lattice have the same symmetry but ‘somehow’
90 is ‘special’ !!!
Funda Check Does the parallelogram lattice not ‘have’ some more symmetry?

 The parallelogram lattice drawn before seems to have some symmetry due to the way it is
drawn. The situation becomes clear if we consider a parallelogram lattice which is not close
to a ‘rhombus lattice’.

A ‘rather elongated’ parallogram lattice

Lack of mirrors in this lattice

The one we saw before

Another such example

 Summary of 2D lattices
Lattice Symmetry Shape of UC Lattice Parameters
1. Square 4mm 1. Square (a = b ,  = 90)
2. Rectangle 2mm 2. Rectangle (a  b,  = 90)
3. Centred Rectangle 2mm " (a  b,  = 90)
4. 120 Rhombus 6mm 3. 120 Rhombus (a = b,  = 120)
5. Parallelogram 2 4. Parallelogram (a  b,  general value)

Note there are only 4 distinct The word simple denotes the fact that there are no
symmetries in 2D lattices additional lattice points “within” the reference unit cell
(4mm, 2mm, 6mm, 2)

Note the loss in symmetry on centering in

Lattice Simple Centred the case of the 120 rhombus lattice

Square  
Every lattice that you can construct is
Rectangle   present somewhere in the list
 the issue is where to put them!
120 Rhombus  
Parallelogram   Shows the equivalence
Why are some of the possible 2D lattices missing?

 We had seen that there is a rectangle lattice and a centred rectangle lattice.
 The natural question which comes to mind is that why are there no centred
square, centred rhombus and centred parallelogram lattices?
 We have already answered the question regarding the centred square lattice.
(However, we will repeat the answer here again).
 We will also answer the question for the other cases now.
The case of the centred square lattice

Centred square lattice = Simple square lattice

4mm

Note that the symmetries

of are that of the square
lattice

Based on size the smaller blue cell (with half the area) is preferred
This is nothing but a square lattice viewed at 45!

Hence this is not a separate case

 Let us take a 120 rhombus lattice (brown/maroon coloured
The case of the centred rhombus lattice points) and add centering (orange points)

Centred rhombus lattice = Simple rectangle lattice

Note that the symmetries

of the centred rhombus
lattice are identical to the
rectangle lattice (and not
to the rhombus lattice)

 First point: this is a lattice as each point has identical surrounding.

 This a very confusing case. Like for the case of the simple 120 rhombus lattice case, we
should have chosen the rhombus UC (as reference) and not the rectangle one.
 “Somehow”, based on size the smaller green cell (with half the area) is used.
 Hence, this is not listed as a separate case.
 Things get worse. There are some contrasting features between 2D and 3D (which is very confusing!).
The case of the centred parallelogram lattice

Centred parallelogram lattice = Simple parallelogram lattice

Note that the symmetries

are that of the
parallelogram lattice

Based on size the smaller green cell (with half the area) is preferred

Hence this is not a separate case

How can make some 2-D crystals out
Click here
of the lattices we have constructed
3D Lattices
3D Lattices
 3D lattices can be generated with three basis vectors.
 They are infinite in three dimensions.
 3 basis vectors generate a 3D lattice.
 The unit cell of a general 3D lattice is described by 6 numbers (in special cases all these
numbers need not be independent)  6 lattice parameters
 3 distances (a, b, c) As pointed out before, though this is called a
lattice parameter it is better described as the unit
 3 angles (, , ). cell parameters

 Not all these parameters may be independent. Some constraints may be placed on them.

A derivation of the 14 Bravais lattices or the existence of 7 crystal systems will not be shown in this introductory course
 There are 14 distinct 3D lattices which come under 7 Crystal Systems
 The BRAVAIS LATTICES (with shapes of unit cells as) :
 Cube  (a = b = c,  =  =  = 90)
 Square Prism (Tetragonal)  (a = b  c,  =  =  = 90)
 Rectangular Prism (Orthorhombic)  (a  b  c,  =  =  = 90)
 120 Rhombic Prism (Hexagonal)  (a = b  c,  =  = 90,  = 120)
 Parallelepiped (Equilateral, Equiangular)
(Trigonal)  (a = b = c,  =  =   90)
 Parallelogram Prism (Monoclinic)  (a  b  c,  =  = 90  )
 Parallelepiped (general) (Triclinic)  (a  b  c,     )

 To restate:
the 14 Bravais lattices have 7 different Symmetries
(which correspond to the 7 Crystal Systems).
 Shape of UC Used as UC for crystal: Lattice Parameters
Cube Cubic (a = b = c,  =  =  = 90)
Square Prism Tetragonal (a = b  c,  =  =  = 90)
Rectangular Prism Orthorhombic (a  b  c,  =  =  = 90)
120 Rhombic Prism Hexagonal (a = b  c,  =  = 90,  = 120)
Parallelepiped
(Equilateral, Trigonal (a = b = c,  =  =   90)
Equiangular)
Parallelogram Prism Monoclinic (a  b  c,  =  = 90  )
Parallelepiped (general) Triclinic (a  b  c,     )
Important Note:
Do NOT confuse the shape of the unit cell with the definition of crystal
systems (crystal systems are defined based on symmetry).

(as we have already seen we can always choose a different unit cell for a given
crystal)
 Building a 3D cubic lattice Click here to visualize a step by step construction

a = b = c,
 =  =  = 90

Each vertex of the cube is a lattice point

Actually this is a part of the cubic lattice remember lattices are infinite! (no points are shown for clarity)
A General Lattice in 3D
6 lattice parameters
 3 distances (a, b, c)
 3 angles (, , )

a  b  c,     
In special cases some of these numbers may
Any general parallelepiped is be equal to each other (e.g. a = b) or equal to
a special number (e.g.  = 90)
Click here to
know more space filling
about
(hence we may not require 6 independent numbers to describe a lattice)
 Bravais Lattice: various viewpoints

 A lattice is a set of points constructed by translating a single point in

discrete steps by a set of basis vectors.
In three dimensions, there are 14 unique Bravais lattices (distinct from one
another in that they have different space groups) in three dimensions. All
crystalline materials recognized till now fit in one of these arrangements.
 In geometry and crystallography, a Bravais lattice is an infinite set of points
generated by a set of discrete translation operations.
 A Bravais lattice looks exactly the same no matter from which point in the lattice
one views it. An important property of a lattice

 Bravais concluded that there are only 14 possible Space Lattices (with Unit Cells
to represent them). These belong to 7 Crystal systems.
 There are 14 Bravais Lattices which are the Space Group symmetries of lattices

A derivation of the 14 Bravais lattices or the existence of 7 crystal systems will not be shown in this introductory course
 Time to fasten
you seat-belts the
next few slides
will take you on
a 10 g-force dive
 IMPORTANT
Crystals and Crystal Systems are defined
based on Symmetry
& NOT
Based on the Geometry of the Unit Cell

Example

Cubic Crystal
 Does NOT imply a = b = c &  =  =  Intrigued!
Want to Know
 It implies the existence of two 3-fold axis in the structure More?
 IMPORTANT
If lattices are based on just translation
(Translational Symmetry (t))
then how come other Symmetries (especially
rotational) come into the picture while choosing the
Crystal System & Unit Cell for a lattice?

Why do we say that End Centred Cubic Lattice does not exist?
 Isn’t it sufficient that a = b = c &  =  =  to call something cubic?
(why do we put End Centred Cubic in Simple Tetragonal?)

 The issue comes because we want to put 14 Bravais lattices into 7 boxes (the 7 Crystal
Systems; the Bravais lattices have 7 distinct symmetries) and further assign Unit Cells
to them
 The Crystal Systems are defined based on Symmetries (Rotational, Mirror, Inversion
etc.  forming the Point Groups) and NOT on the geometry of the Unit Cell
 The Choice of Unit Cell is based on Symmetry & Size (& Convention)
(in practice the choice of unit cell is left to us!  but what we call the crystal is not!!)

Continued…
ONCE MORE:
 When we say End Centred Cubic 
End Centred is a type of Lattice (based on translation)
&
Cubic is a type of Crystal (based on other symmetries)
&
Cubic also refers to a shape of Unit Cell (based on lattice parameters)

AND:
 To confuse things further 
Cubic crystals can have lower symmetry than the cubic lattice
(e.g. Cubic lattices always have 4-fold axis while Cubic Crystals may not have 4-fold axes)

Feeling lost!?!
 hang on!  some up-coming examples will make things CRYSTAL clear
To emphasize:
 The word Cubic (e.g. in a cubic crystal) refers to 3 things 
A type of Lattice (based on translation)
&
A type of Crystal (based on other symmetries)
&
A shape of Unit Cell (based on lattice parameters) Hence the confusion!!
 Lattices have the highest symmetry
Another (Which is allowed for it)
IMPORTANT point  Crystals based on the lattice
can have lower symmetry Click here to know more
 We will take up these cases one by one
14 Bravais Lattices divided into 7 Crystal Systems (hence do not worry!)

A Symmetry based concept Some guidelines apply ‘Translation’ based concept

Crystal System Shape of UC Bravais Lattices

P I F C
1 Cubic Cube   
2 Tetragonal Square Prism (general height)  
3 Orthorhombic Rectangular Prism (general height)    
4 Hexagonal 120 Rhombic Prism 
5 Trigonal Parallopiped (Equilateral, Equiangular) 
6 Monoclinic Parallogramic Prism  
7 Triclinic Parallelepiped (general) 

Why are some of the entries missing? P Simple*

 Why is there no C-centred cubic lattice? I Body Centred
 Why is the F-centred tetagonal lattice missing?
 ….? F Face Centred
C A/B/C- Centred Continued…
* Not to be confused with Primitive (in spite of a P). Primitive is a type of unit cell (with one lattice point per cell)
Arrangement of lattice points in the Unit Cell
& No. of Lattice points / Cell

Position of lattice points Effective number of Lattice points / cell

1 P 8 Corners = [8  (1/8)] = 1

8 Corners
2 I + = [1 (for corners)] + [1 (BC)] = 2
1 body centre
8 Corners
= [1 (for corners)] + [6  (1/2)]
3 F +
=1+3=4
6 face centres
A/ 8 corners
4 B/ + = [1 (for corners)] + [2  (1/2)] = 2
C 2 centres of opposite faces
 P I F C
1 Cubic Cube   

I
P

a bc       90

Symmetry of Cubic lattices

4 2
3
m m
F
Lattice point
 P I F C
2 Tetragonal Square Prism (general height)  

I
P

Symmetry of Tetragonal lattices a bc

4 2 2       90
mmm
 P I F C
3 Orthorhombic Rectangular Prism (general height)    

One convention
abc
I
P

Note the position of

‘a’ and ‘b’
abc
      90

F Symmetry of Orthorhombic lattices C

2 2 2
mmm
Is there a alternate possible set of unit cells for OR? Why is Orthorhombic called Ortho-’Rhombic’?
 P I F C
4 Hexagonal 120 Rhombic Prism 

a bc
    90,   120

A single unit cell (marked in blue)

along with a 3-unit cells forming a Symmetry of Hexagonal lattices
hexagonal prism
6 2 2
mmm

What about the HCP?

Note: there is only one type of hexagonal (Does it not have an additional atom somewhere in the middle?)
lattice (the simple one)
 P I F C
5 Trigonal Parallelepiped (Equilateral, Equiangular) 
Rhombohedral

a bc
      90

Note the position of the origin

and of ‘a’, ‘b’ & ‘c’
Symmetry of Trigonal lattices

2
3
m
Some times an alternate hexagonal cell
is used instead of the Trigonal Cell
 A trigonal cell can be produced from a cubic
cell by pulling along [111] (the body diagonal)
(keeping the edge length of the cube constant)

Video: Cubic to Trigonal UC

 P I F C
6 Monoclinic Parallogramic Prism  

One convention
abc abc
    90  

Note the position of

‘a’, ‘b’ & ‘c’

Symmetry of Monoclinic lattices

2
m
 P I F C
7 Triclinic Parallelepiped (general) 

abc
   

Symmetry of Triclinic lattices

1
Let us make some 3-D crystals Click here
An important property of a lattices This aspect might seem trivial here but is very useful to remember!

 If one sits at any lattice point the space around looks identical to the person

Hence we can chart out a set of equivalent points in space

(Which may or may not coincide with the lattice points)

1D

The Xs themselves form an equivalent lattice

 2D

3D

Solved The Graphene Crystal

Example

Hence, if for a given crystal (say with FCC lattice decorated with a single atom motif), the edge centre is a position of an
octahedral void then the set of octahedral void positions will form a FCC lattice
 Q: I have seen a different representation of the
same unit cell WITHOUT the 6-folds. How come?

 As we know lattices have the highest symmetry and hence a 120 rhombus lattice (noting
that this is actually the shape of the UC) always has 6-fold symmetries
 However crystals based on the lattice can have lower symmetry which includes only 3-
fold symmetries
 The list of crystals in 2D are (with shapes of UC):
 Square  Rectangle  120 Rhombus  Parallelogram (general)
 Unfortunately this does not include a crystal with 3-fold symmetry alone (which could be
called TRIANGULAR  analogous to Trigonal in 3D)

Note the loss

in a mirror as
Crystal Symmetries of the Crystal well

Hence the 120 Rhombus lattice always has 6-fold axes while crystals based on the lattice may have only 3-folds
Back
Click here Example of a 3D analogue of this
Funda Check Is there a edge centred square lattice?

 No. Every point does not have identical surroundings (as shown in figure below).