NaCl structure

The sodium chloride, NaCl, structure is shown in Figs. 1. The lattice is face-centered cubic; the basis
consists of one Na+ ion and one Cl- ion separated by one-half the body diagonal of a unit cube. There are
four units of NaCl in each unit cube, with atoms in the positions:

In this structure, each ion is surrounded by six nearest neighbours of the opposite kind. The coordination
number is therefore six. Representative crystals having the NaCl structure are KCl, KBr, MgO, AgBr, etc.

We also summarize this by saying that NaCl is a non-Bravais structure composed of two interpenetrating
fcc sublattices; one made up of Na atoms and the other of Cl atoms, and the two sublattices are
displaced relative to each other by 1/2a.

CsCl structure

The cesium chloride, CsCl, structure is shown in Figs. 1. The translation symmetry of this structure is the
same as that of simple cubic lattice and therefore cesium chloride structure can be described as a simple
cubic lattice with a basis consisting of a cesium ion at the origin (000) and a chlorine ion at the cube
centre (1/2,1/2,1/2). Each atom may be viewed as at the center of a cube of atoms of the opposite kind,
so that the number of nearest neighbours or coordination number is eight.
We also summarize this by saying that CsCl is a non-Bravais structure composed of two interpenetrating
simple cubic sublattices which are displaced relative to each other along the diagonal by an amount
equal to one half the diagonal. ; one made up of Na atoms and the other of Cl atoms, and the two
sublattices are displaced relative to each other by 1/2a. The Cesium chloride structure is shared by
cesium bromide and cesium iodide.

Diamond structure
The unit cell for this structure is an fcc cell with a basis, where the basis is made up of two carbon atoms
associated with each lattice site. The positions of the two basis atoms are 000 and 1/4,1/4, 1/4.
Formally it may be described as being built up from two interpenetrating fcc lattices which are displaced
with respect to one another along the body diagonal of the cube by one quarter of the length of the
diagonal. A three-dimensional view of the cell is shown in Fig. 1 and Fig. 2. There are eight atoms per
unit cell. Note that the present structure is such that each atom finds itself surrounded by four nearest
atoms, which form a regular tetrahedron whose center is the atom in question. Such a configuration is
common in semiconductors, and is referred to as a tetrahedral bond. This structure occurs in many
semiconductors, for example, Ge, Si, etc.
A two-dimensional projected view of the cell is shown in Fig. 3. Here fractions denote height above the
base in units of a cube edge. The points at 0 and ½ are on the fcc lattice; those at ¼ and ¾ are on a
similar lattice displaced along the body diagonal by one-fourth of its length.

Zinc sulfide (ZnS) structure

ZnS structure is almost identical to the diamond structure except that the two interpenetrating fcc
sublattices are of different elements and displaced from each other by one quarter of a body diagonal.
The cubic zinc sulfide (zinc blende) structure results when Zn atoms are placed on one fcc lattice and S
atoms on the other fcc lattice. The conventional cell is a cube (Fig 1). The coordinates of the Zn atoms
are 000; 0½½; ½0½; ½½0; the coordinates of the S atoms are ¼¼¼; ¼¾¾; ¾¼ ¾; ¾¾¼. The lattice is fcc.
There are four molecules of ZnS per conventional cell. About each atom there are four equally distant
atoms of the opposite kind arranged at the corners of a regular tetrahedron. Many of the compound
semiconductors such as InSb, GaSb, GaAs etc do crystallize in this structure.
Bragg’s Law
When a monochYomatic x-ray beam is incident on the surface of a crystal, it is reflected. However, the
reflection takes place only when the angle of incidence has certain values. These values depend on the
wavelength and the lattice constants of the crystal, and consequently it seems reasonable to attempt to
explain the selective reflectivity in terms of interference effects, as in physical optics. The model is
illustrated in Fig.1, where the crystal is represented by a set of parallel planes, corresponding to the
atomic planes. The incident beam is reflected partially at each ofthese planes, which act as mirrors, and
the reflected rays are then collected simultaneously at a distant detector.

The reflected rays interfere at the detector and, according to physical optics, the interference is
constructive only if the difference between the paths of any two consecutive rays is an integral multiple
of the wavelength. That is,
Path difference = nλ, (1)

with n = 1,2,3…..

where λ is the wavelength and n a positive integer. The path difference Δ between rays 1 and 2 in the
figure is
Δ = AB + BC – AC’ = 2AB – AC’

In equating AB and BC, we have assumed that the reflection is specular, i.e., that the angles of incidence
equal the angles of reflection. when the interplanar distance is denoted by d, it follows from the figure
that

AB = d/sinθ and AC’ = AC cosθ = (2d/tanθ) × cosθ

where θ is the glancing angle between the incident beam and the reflecting planes. Substituting these
into equation 1 and performing some trigonometric manipulation, we arrive at the following condition
for constructive interference:

2dsinθ = nλ (2)
This is the called Bragg's law. The angles determined by equation 2, for a given d and λ, are the only
angles at which reflection takes place. At other angles the reflected rays interfere with each other
destructively, and consequently the reflected beam disappears, i.e., the incident beam passes through
the crystal undisturbed. The reflections corresponding to n=1,2, etc., are referred to as first order,
second order, etc., respectively. The intensity of the reflected beam decreases as the order increases.