Lattices and crystal structures

Introduction

 Many materials of important technological value are crystalline, and we now understand
that their characteristics are a result of the regular, repeating arrangement of atoms
making up the crystal structure.
 The details of this crystal structure determine, for example, the elastic anisotropy of the
material. It helps determine whether the crystal is ductile or brittle (or both depending on
the direction of the applied loads).
 The crystallinity manifests itself in structural phase transformations, where materials
change from one crystal structure to another under applied temperature or stress.

The structure of ideal crystals

 Ideal crystal is an infinite structure formed by regularly repeating an atom or group of

atoms, called a basis, on a space filling lattice.
 A lattice is an infinite arrangement of points in a regular pattern.
 To be a lattice, the arrangement and orientation of all points viewed relative to any one
point must be the same, no matter which vantage point is chosen as shown in the below
figure.
 In other words, the arrangement must have translational symmetry.

Conventional unit cells

 The primitive lattice vectors and unit cell provide the most basic definition for a lattice.
 It is often more convenient to work with larger unit cells that more obviously reveal the
symmetries of the lattice they generate.
 We must first use the cell to generate the lattice and then apply the symmetry operation to
the lattice as a whole. A better choice for this lattice is the nonprimitive unit cell.
  Nonprimitive we mean a unit cell that is larger than the minimal primitive cell, but still
generates the lattice when repeated through space as shown in the below figure.
 This particular nonprimitive unit cell possesses the two-fold rotational symmetry of the
lattice; if we rotate the unit cell by 180° it remains unchanged.

 The convention is to select the minimal parallelepiped that shares the symmetry
properties of the lattice.

Crystal directions

 Directions in the lattice are given relative to the crystal axes. So a direction d is:

where u, v, w are dimensionless numbers.

Crystal systems

 There are only 14 unique types of lattices in three dimensions.

 Classification of lattices proceeds in a top-down fashion.

Point symmetry operations

 A point symmetry operation is a transformation of the lattice specified with respect to a

single point that remains unchanged during the process.
 The point symmetry operations consist of three basic types and combinations which are:
rotation, reflection and inversion.
 Rotations: A rotation operator rotates the lattice by some angle about an axis passing
through a lattice point.
 A lattice is said to possess an n-fold rotational symmetry about a given axis if the lattice
remains unchanged after a rotation of 2π/n about it.
 In the international notation, rotations are denoted simply as n.
 For an isolated molecule or other finite structure, n can be any integer value.
 However, for infinite lattices with translational symmetry, n can only take on the values
1, 2, 3, 4 and 6 as shown in the below figure.

 This is not possible for n = 5, 7, 8. we already are seeing a narrowing of the

possible crystal types on the grounds of symmetry: there can be no crystal systems
with n = 5, 7 or 8 as symmetry operations.
 The rotation transformation of the lattice point (R1,R2,R3) to (R’1,R’2,R’3) can be
described as follows:
 Reflection across a plane or “mirror” operation, denoted m(σ), corresponds to what
the name intuitively suggests. We define a plane passing through (at least) one lattice
point.
 Then for every point in the lattice we draw the perpendicular line from the point to
the plane, and determine the distance, d, from point to plane along this line. We then
move the lattice point perpendicularly to the other side of the mirror plane at distance
d.
 This is easiest to see mathematically if the mirror plane coincides with a coordinate
direction.
 Reflection can be described mathematically as follows:

 Inversion: The inversion operator, denoted l(i), has the straightforward effect of
transforming any lattice point (R1,R2,R3 ) to (−R1 ,−R2 ,−R3 ).
 The origin is left unchanged, and is referred to as the center of inversion or sometimes
the center of symmetry.
 A crystal structure which possesses a center of inversion is said to possess
centrosymmetry.
 Inversion can be described mathematically as follows: