UNIT CELLS (UC)

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: [email protected], URL: home.iitk.ac.in/~anandh
http://home.iitk.ac.in/~anandh/E-book.htm
Important Note: the term “unit cell” in the current context refers to a crystallographic unit cell.
Other geometrical shapes can be used as a “cell” or a “unit” of the lattice or crystal; but
technically they may not qualify to be called a unit cell.

 A unit cell (also sometimes causally referred to as a cell) is a representative unit of

the structure  which when translationally repeated (by the basis vector(s)) gives
the whole structure.
 The term unit should not be confused with ‘having one’ lattice point or motif
(The term primitive or sometimes simple is reserved for that).
 If the structure is a lattice, the unit cell will be unit of that (hence will have points* only).
 If the structure under considerations is a crystal, then the unit cell will also contain atoms
(or ions or molecules etc.).
 Note: Instead of full atoms (or other units) only a part of the entity may be
present in the unit cell (a single unit cell)
 The dimension of the unit cell will match the dimension of the structure**:
 If the lattice is 1D  the unit cell will be 1D,
if the crystal is 3D  then the unit cell will be 3D,
if the lattice is nD  the unit cell will be nD.
Lattice Will contain lattice points only
Unit cell of a
Crystal Will contain entities which decorate the lattice
* Strangely in crystallography often we even ‘split a point’ (and say that 1/8th belongs to the UC).
** One can envisage other possibilities– e.g. a 2D motif may be repeated only along one direction (i.e. the crystal is 3D but the repeat direction is
along 1D)
Why Unit Cells?
Instead of drawing the whole structure I can draw a representative part and specify the repetition
pattern.
ADDITIONAL POINTS
 A cell is a finite representation of the infinite lattice/crystal.
 A cell is a line segment (1D) or a parallelogram (2D) or a parallelopiped (3D) with lattice
points at their corners  This is the convention.
 If the lattice points are only at the corners, the cell is primitive.
Hence, a primitive unit cell is one, wherein the lattice points are only at the corners of the
unit cell (or the ends of a line segment unit cell in 1D).
 Primitive unit cell has one lattice point per cell (this is not defined w.r.t to atoms or other entities of the motif).
 Hence, it is wrong to say that a primitive unit cell is defined to have one atom per cell.
 If there are lattice points in the cell other than the corners, the cell is
non-primitive.


Consider an infinite pattern made of squares

This way the infinite information content of



a crystal can be reduced to the information
This can be thought of as
required to specify the contents of a unit
a single square repeated cell (along with the lattice translation


in x and y directions vectors).

Different types of cells

 In general the following types of ‘cells’ can be defined:

 Primitive unit cell
 Non-primitive unit cells
 Voronoi cells
 Wigner-Seitz cells
 Asymmetric Unit.
 As we shall see later, some of them are not crystallographic unit cells.
 Q&A Define a Unit Cell (Crystallographic Unit Cell).

 An unit cell is an unit of the structure [is a line segment in 1D, a parallelogram in 2D and a
parallelepiped in 3D], such that lattice points are at the ends of the line segment (1D) or at
the vertices of the parallelogram (2D) or parallelepiped (3D); which when repeated by the
translational symmetry vector(s) generates the whole structure (i.e. a lattice or a crystal).
 A primitive unit cell has only one lattice point per cell, which are at: the ends of the line
segment (1D) and at the vertices of the parallelogram (2D) or parallelepiped (3D).
(A primitive unit cell need not have 1 atom per cell!!).
Funda Check Is the blue hexagon below a unit cell?

 The blue hexagon can tile the plane without

leaving any gaps.
 It can also serve as an unit for the hexagonal
lattice but is not a conventional
crystallographic unit cell, as it is not a
parallelogram.
 This is because, this shape cannot be used in
conjunction with the lattice translation vectors
to generate the whole structure; as there will be
overlaps.

 By the same token, the triangle below is also not a unit cell. As for the hexagon, the triangle
can be used monohedrally to tile the plane.
1D
1D
 Unit cell of a 1D lattice is a line segment of length = the lattice parameter
 this is the PRIMITIVE UNIT CELL (i.e. has one lattice point per cell).

Each of these lattice points contributes half a lattice point to the unit cell

Primitive UC

Contributions to the unit cell: Left point = 0.5, Middle point = 1, Right point = 0.5. Total = 2

Doubly Non-
primitive UC

Triply Non-
primitive UC
 Unit cell of a 1D crystal will contain Motifs in addition to lattice points.
 NOTE
 The only kind of motifs possible in 1D are line segments.
 Hence in ‘reality’ 1D crystals are not possible as Motifs typically have a finite
dimension (however we shall call them 1D crystals and use them for illustration of
concepts).
 We could have 2D or 3D motifs repeated along 1D (hence periodicity and
‘crystallinity’ is only along 1D).

Correct unit cell Though the whole lattice point is

shown only half belongs to the UC

Each of these atoms contributes ‘half-atom’ to the unit cell

Though this is the correct unit cell

Often unit cells will be drawn like this can be terms as ‘extended unit cell’
Or ‘ball and stick’ model of a unit cell

 Unit cell in 1D is described by 1 (one) lattice parameter: a

2D
2D  Unit cell in 2D is described by 3 lattice parameters: a, b, 
b 
a
 Special cases include: a = b;  = 90 or 120

 Unit Cell shapes in 2D  Lattice parameters

 Square  (a = b,  = 90)
 Rectangle  (a, b,  = 90)
 120 Rhombus  (a = b,  = 120)
 Parallelogram (general)  (a, b, )
2D
Infinite such primitive
unit cells are possible
for the rectangle
lattice
b UC-1
Note: basis vectors (& included angle) will
change based on the ‘unit cell’ chosen
a b [which implies that lattice parameters will
90 change as well !]

Rectangle a Area of a doubly non-

primitive UC is double that
lattice of the primitive one (as
space is dividied equally
among lattice points.

Note: these are the

basis vectors (and
included angle) for
UC-1 above

90

Note: Symmetry of the Lattice or the crystal is not altered by our choice of unit cell!!
 IMPORTANT
Symmetry (or the kind) of the Lattice or the
crystal is not altered by our choice of unit cell!!

You say this is obvious

 I agree!
How to choose a unit cell?
 When possible we chose a primitive unit cell
 The factors governing the choice of unit cell are:
 Symmetry of the Unit Cell  should be maximum (corresponding to lattice*)
 Size of the Unit Cell  should be minimum
 Convention  if above fails to resolve the issue we use some convention.
(We will see later - using an example- that convention is not without common sense!).

How does convention come into play in the choice of unit cell for Orthorhombic lattices?

* The lattice may have higher symmetry than the crystal→ but in choosing the unit cell we focus on the
lattice.
E.g. if we decorate a square lattice with a triangle motif, we land up with a rectangle crystal. But we
prefer to chose a square unit cell for the crystal as well.
 If the symmetry of the unit cell can be ‘commensurate’ with the lattice/crystal, this is the best.
 Centred square lattice = Simple square lattice
& the smaller square UC is preferred (which is primitive).

This is nothing but a

square lattice viewed
at 45!

Continued…
 In this case the primitive (square) and the non-primitive square cell both have the same
symmetry
 But the primitive square cell is chosen as it has the smaller size
 The primitive parallelogram cell is not chosen as it has a lower symmetry
 The lattice has 4-fold symmetries as shown
 The square cells also have 4-fold symmetry
 The parallelogram cell does NOT have 4-fold symmetry
(only 2-fold  lower symmetry)

Full symmetry
is 4mm

Note these are symmetries of the UC

and not of the lattice!
Centred Rectangular Lattice
Lattice parameters: a, b,  = 90
Note that the distribution of symmetry
elements has not changed
(as compared to the Simple Rectangular
Lattice)

2mm

Unit Cell of 2mm

Lattice

 The blue and the green unit cells have the same symmetry, which is 2mm. Hence, we now
have to go by size and chose the green UC as the preferred one.
 However, by convention we chose the blue unit cell as the ‘preferred one’!!!
(What is the thought process behind this?)
 This is the reason (i.e. the choice of a reference rectangle UC) for calling the lattice as a
centred rectangle lattice and not a ‘simple rhombus lattice’. Continued…
 Simple rectangular Crystal Now the UC of the crystal will have a motif
(Not a centred crystal)

Part of the structure

Unit Cell the

way it is
usually
shown

Though the whole

lattice point is
shown only one
fourth belongs to
the UC

True
Unit Cell of
Crystal

Correct unit cell

Note that the UC has entities of the

motif in parts!
The centres of only the green circles are lattice points
(of course equivalently the centres of only the maroon circles)
Funda Check Are the lattice translation vectors to be used with unit cells (to obtain the whole
structure) unique?
 Perhaps this one is a ‘no brainer’. Clearly the lattice translation vectors to be used with unit
cells depend on the unit cell chosen.
 For the two unit cells shown below (both primitive) (UC-1 & UC-2), the b lattice translation
vector is different (the a is same for both the unit cells).
 Also, this implies that the lattice parameters are not the same for the two unit cells.
 UC-1: a, b,  = 90
 UC-2: a, b2,   90.

b UC-1

a b2
UC-2
90

a
 Click here

Choice of Lattice, Motif, UC, Symmetry Elements etc are

Solved illustrated in the example
Example (try and understand those concepts with which you are familiar at this juncture and
postpone the other concepts for a later discussion)
3D
Cells- 3D
 In order to define translations in 3-d space, we need 3 non-coplanar vectors.
 With the help of these three vectors, it is possible to construct a parallelepiped
called a UNIT CELL.
 Conventionally, the fundamental translation vector is taken from one lattice point
to the next in the chosen direction.
Unit Cell shapes in 3D:
Preferred unit cell for Constraints on lattice Constraints on lattice
Shape
_____ crystal system parameters (distances) parameters (angles)
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

Parallopiped
Trigonal (rhombohedral) a=b=c  =  =   90
(Equilateral, Equiangular)
Paralleogramic Prism Monoclinic abc  =  = 90  

Parallopiped (general) Triclinic abc 

• The symbol “” implies → “need not be equal to”.

• Some common names of unit cells are given here → alternate names are also used for these cells.
• As we have noted in many places, these are conventional unit cells chosen and alternate unit cells
are also possible for the structure (for which this unit cell shape is chosen).
• Also, as we have noted elsewhere, these are unit cell shapes and not be confused with the
definition of crystal system (i.e. these unit cell shapes do not define the crystal system).
Different kinds of “CELLS”
Unit cell (Crystallographic Unit Cell)
A unit cell is a unit of the structure, which when translated by the lattice translation vectors,
gives rise to the entire lattice or crystal. (More details as given before).

Primitive unit cell

For each crystal structure there is a conventional unit cell, usually chosen to make the resulting
lattice as symmetric as possible. However, the conventional unit cell is not always the smallest
possible choice. A primitive unit cell of a particular crystal structure is the smallest possible
unit cell one can construct such that, when tiled, it completely fills space.

Wigner-Seitz cell
A Wigner-Seitz cell is a particular kind of primitive cell, which has the same symmetry as the
lattice. We will see soon that it is not a crystallographic unit cell.

Asymmetric unit
The asymmetric unit in combination with the space group will tile the entire space.

Tiling and Covering

One or more types of tiles* can be used to fill space. These tiles can act like ‘cells’ of the
structure. Usually these tiles do not overlap or leave gaps. If overlaps are allowed then the
process is called covering.
* Akin to the tiles used in floors. Only that normal tiles are 2D, while we can think of 3D tiles for 3D crystals.
 Q&A How many ‘shapes’ of primitive unit cells are possible?

 1D → one.
 2D, 3D → Infinite (few examples in 2D given below).

1D

2D
 Funda Check + Q &A

Important Note: the term “unit cell” in the current context refers to a crystallographic unit cell (CUC).
Other geometrical shapes can be used as a “cell” or a “unit” of the lattice or crystal; but
technically they may not qualify to be called a unit cell.

 We had started with the important note as above. We will now see some examples of cells
which are a “unit” of the structure but do not form an crystallographic unit cell.
 Specific cases we will see are (wherein a “cell” is not a crystallographic unit cell):
 the vertices of the cell are not lattice points.
 the shape of the cell is not a parallelogram (2D) or a parallelepiped (3D).
 In such cases the lattice translation vectors cannot fill space without either overlaps or gaps.
 We have already noted that the CUC is not unique; this implies that for each type of unit cell
the appropriate lattice translation vectors have to be used to fill entire space (without gaps or
overlaps).
 We have also noted before that in some cases we draw a compound/combination of cells,
‘keeping in view’ the symmetry of the lattice/crystal. In that case, we can draw a
combination of three cells for the hexagonal system. Readers may also refer to the chapter
on Miller Indices, wherein we use the Miller-Bravais indices for hexagonal (and sometimes
trigonal) systems, keeping symmetry in view.
Funda Check Should a Unit Cell have Lattice Points only at the Corners?

 The conventional unit cell chosen has lattice points at the ends of line segment/corners/vertices …

1D 2D

Conventional UCs

 But in principle any unit cell like the ones below (space
filling) should work fine! (all the illustrated cells fill space!)
 We had earlier seen that conventional choice of unit cells can ‘cut into’ the lattice points
(and may also cut into entities of motif) (as below).
 Choices of some “non-conventional” cells (like the ones drawn before) can alleviate this
problem of ‘cutting into’ lattice points.
 The new unit cell may still (or may not as below) cut into parts of the motif.

Corners of
the unit cell
New choice of “non-
conventional” cell
still have to
be lattice
The natural or preferred unit cell points
Problem with this unit cell: By convention
UC has entities of the motif in parts!

This is the natural or preferred unit cell as the symmetry operators

coincide with the lattice points. Symmetry operators are “stuck’ to the
crystal and not “affected” by our choice of unit cell.
Wigner-Seitz Cell Here we limit ourselves to the Voronoi tessellation of lattices

 The Wigner-Seitz cell is a primitive cell with the symmetry of the lattice.
 Technically it is not a unit cell as it does not have lattice points as vertices and may not be a
parallelogram/parallelepiped either.
 This is created by Voronoi tessellation of space.
 The region enclosed by the Wigner-Seitz cell is closer to a given lattice point than to any
other lattice point. Space is equally apportioned to lattice points.
 Wigner-Seitz cell is a primitive cell (in that it contains one lattice point per cell).
 The Wigner–Seitz cell in the reciprocal space is the first Brillouin zone.
 In 2D the perpendicular bisector lines are drawn to obtain the Voronoi tessellation. In 3D
the perpendicular bisector planes are drawn.
 Wigner-Seitz Cell (cotd..)
Square lattice

Hexagonal Lattice (120 rhombus)

And hence not a conventional unit cell.

Wigner-Seitz cells

Not a conventional unit cell as the vertices are not lattice points

Centred rectangle lattice

 Wigner-Seitz Cell (cotd..)
BCC Tetrakaidecahedron
FCC Rhombic Dodecahedron

• The Tetrakaidecahedron is a space filling solid,

which is semi-regular. This shape is obtained by the
truncation of the octahedron.
• Note: reciprocal lattice of FCC is BCC and vice-
• The rhombic dodecahedron has been considered as the
versa.
least ‘photogenic’ solid!
• This is also a ‘semi-regular’ space filling solid.
• This is the coordination polyhedron for the BCC
lattice.
Asymmetric unit
 The asymmetric unit in combination with the space group gives rise to the entire crystal.
 It is the smallest irreducible unit, which essentially does not contain any symmetry elements
related to the crystal.
 Let us understand the concept for the square crystal (Xal.1) with P4mm space group (patch of the
crystal shown as below). Starting with the triangle (Tr.1), the square (Sq.1) can be generated using the
vertical (mv), horizontal (mh) and diagonal (md) mirrors. The triangle (Tr.1) has no symmetry
elements related to the crystal (though it has some symmetry still left!)  this is referred to as the
asymmetric unit. This in combination with the space group P4mm can give us the original
crystal.


Consider an infinite pattern made of squares

Xal.1


Tr.1

mh


This can be thought of as

md
a single square repeated Sq.1 mv
in x and y directions

This blue square in conjunction with the simple square lattice

will give rise to the whole crystal (so add a ‘P’)