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Unit cell of a
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.
If there are lattice points in the cell other than the corners, the cell is
non-primitive.
In general the following types of unit cells can be defined
Primitive unit cell
Non-primitive unit cells
Voronoi cells
Wigner-Seitz cells
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)
Rectangular
lattice
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!!
How does convention come into play in the choice of unit cell for Orthorhombic lattices?
Centred square lattice = Simple square lattice
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)
Unit Cell of
Lattice
Some common names of unit cells are given here → alternate names are also used for these cells
Different kinds of CELLS
Unit cell
A unit cell is a spatial arrangement of atoms which is tiled in three-dimensional
space to describe the crystal.
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.
Q&A
Should a Unit Cell have Lattice Points only at the Corners?
The conventional unit cell chosen has lattice points at the corners/vertices …
1D
Conventional UCs
2D
But in principle any unit cell like the ones below (space filling) should work
fine!
(all the illustrated UC fill space!)
We had earlier seen that conventional choice of unit cells can ‘cut into’ the
lattice points (and hence 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
New choice
of non-
conventional
cell
Problem:
UC has entities of the motif in parts!
Wigner-Seitz Cell
Wigner-Seitz cells
BCC Tetrakaidecahedron
The rhombic dodecahedron has been considered as the least ‘photogenic’ solid!
This is also a ‘semi-regular’ space filling solid.