Crystal Structure

CRYSTAL STRUCTURE
A crystal may be defined as a three dimensional periodic array of

atoms. It means, when a crystal grows in a constant environment its form develops as
if identical building blocks were added continuously. Also the index numbers of the
direction of all faces of a crystal are exact integers. (Only the arrangement of identical
particles in a periodic array can account for the law of integral integers.)
An ideal crystal is constructed by the infinite repetition of identical structural units in

space. The structural unit may be atoms or group of atoms. In the simplest crystal it is
a single atom as in gold, aluminum, silver and the alkali metals.
A lattice is a regular periodic array of points in space and in two dimension it is called
a net. Also a lattice is a mathematical abstraction.
The structure of all crystals can be described in terms of a lattice; with a group of
atoms attached to every lattice point. The group of atoms is called a basis; when
repeated in space it forms the crystal structure. The logical relation is given by:
LATTICE + BASIS = CRYSTAL STRUCTURE
The atomic arrangement looks the same in every respect when viewed from the point
‘r’ as when viewed from the point ‘ r' ’ given by;
r' = r + T; where T is the lattice translation operator.
Any two lattice points are connected by a vector of the form:
T = u1a1 + u2a2 + u3a3; where u1, u2, u3 are arbitrary integers and a1, a2, a3 are
fundamental translation vectors.
The set of points r' for all u1, u2, u3 defines a lattice.
More than one lattice is always possible for a given structure and more than one set of
axes is always possible for a given lattice. The basis is identified once these choices
have been made.
A basis of atoms is attached to every lattice point , with every basis identical in
composition , arrangement , and orientation. The number of atoms in the basis may be
one or t may be more than one.
The parallelepiped defined by primitive axes is called a primitive cell. A primitive cell
is a type of cell or unit cell , but it is a minimum volume cell. The basis associated
with a primitive cell is a primitive basis . No basis contains fewer atoms than a
primitive basis contains. The number of atoms in the primitive cell or primitive basis
is always same for a given crystal structure.
The crystal lattices can be carried or mapped into themselves by the lattice translations
and by various other symmetry operations. A typical symmetry operation is rotation
about an axis that passes through lattice point.
Lattices can be found such that one, two, three, four and six fold rotation axes carry
the lattice into itself; corresponding rotations are 2л, 2л/2, 2л/3, 2л/4, 2л/6 and
integral multiples of these rotations.
A single molecule properly designed can have any degree of rotational symmetry. But
an infinite periodic lattice cannot. We can make a crystal from molecules that
individually have five fold rotation axis but we should not expect the lattice to have
five fold rotation axis. Also pentagons do not fit together to fill all space, showing that
we cannot combine five fold symmetry with the required translational periodicity.
In two dimensions there are five types of lattices; they are: Oblique , Square ,
Rectangular , Hexagonal and Centered rectangular lattice.
In three dimension there are 14 types and for convenience they are grouped according
to seven types of cells: Triclinic , Monoclinic , Orthorhombic , Tetragonal , Cubic ,
Trigonal and Hexagonal. In cubic system there are three lattices: Simple cubic (sc) ,
Body centered cubic (bcc) and Face centered cubic (fcc) lattice.
Index System:
The orientation of a crystal plane is determined by three points in the plane

provided they are not collinear. If each point lay on a different crystal axis, the plane
could be specified by giving the coordinates of the points in terms of lattice constants.
The orientation of a plane by the indices can be determined by the following rules:
• Find the intercepts on the axis in terms of lattice constants.

• Take the reciprocals and then reduce to three integers having the same ratio.
• Result enclosed in parentheses (hkl) gives the index of the plane.
If a plane cuts an axis on the negative side of the origin, the corresponding index is
negative, indicated by placing a minus sign above the corresponding index.
Close Packing: Fcc and hcp lattices:

There are two simple regular lattices that achieve this highest average density.
They are called face-centered cubic (fcc) (also called cubic close packed) and
hexagonal close-packed (hcp), based on their symmetry. Both are based upon sheets
of spheres arranged at the vertices of a triangular tiling; they differ in how the sheets
are stacked upon one another.The most regular ones are:
• fcc = ABCABCA (every third layer is the same)

• hcp = ABABABA (every other layer is the same)
Sodium Chloride Structure:
The lattice is face centered cubic. The basis consists of one Na atom and one
Cl atom separated by one-half the body diagonal of a unit cube. There are four units of
NaCl in each unit cube.
Cesium Chloride Structure:

There is one molecule per primitive cell, with atoms at the corners and body
centered positions of the simple cubic space lattice. Each atom may be viewed as at
the center of a cube of the opposite kind, so that the number of nearest neighbors or
coordination number is eight.
Diamond Structure:
The space lattice of diamond is fcc. The primitive basis has two identical
atoms. The diamond structure has tetrahedral bonding. Each atom has four nearest
neighbors and 12 next nearest neighbors.
Cubic Zinc Sulfide Structure:

The cubic zinc sulfide structure results when Zn atoms are placed on one fcc
lattice and S atoms on the other fcc lattice. There are four molecules of ZnS per
conventional cell. About each atom there are four equally distant atoms of opposite
kind arranged at the corners of a regular tetrahedron.
Direct Imaging:
Direct images of crystal structure have been produced by transmission electron
microscopy. Perhaps the most beautiful images are produced by scanning tunneling
microscopy (STM).
Random Stacking:
Structures are known in which the stacking sequence of close packed planes is
random. This is known as random stacking and may be thought of as crystalline in
two dimensions and non crystalline or glasslike in the third.
 fcc = ABCABCA…….
 hcp = ABABABA……
Polytypism:
Polytypism is characterized by a stacking sequence with a long repeat unit
along the stacking axis.

Crystal Structure

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CRYSTAL STRUCTURE

A crystal may be defined as a three dimensional periodic array of

An ideal crystal is constructed by the infinite repetition of identical structural units in

LATTICE + BASIS = CRYSTAL STRUCTURE

Any two lattice points are connected by a vector of the form:

The orientation of a crystal plane is determined by three points in the plane

• Find the intercepts on the axis in terms of lattice constants.

Close Packing: Fcc and hcp lattices:

• fcc = ABCABCA (every third layer is the same)

Cesium Chloride Structure:

Cubic Zinc Sulfide Structure:

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