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X-RAY DIFFRACTION
Crystalline
Non-Crystalline (Amorphous)
What is a Crystalline solid?
A crystal or crystalline solid is a solid
material, whose constituent atoms,
molecules, or ions are arranged in an
orderly repeating pattern extending in
all three spatial dimensions.
• Non-Metallic crystals:
Ice, Carbon, Diamond, Nacl, Kcl
etc…
• Metallic Crystals:
Copper, Silver, Aluminium, Tungsten,
Magnesium etc…
Crystalline Solid
Single crystal
• Arrays are
arranged exactly
in a periodic
manner.
Translational Lattice Vectors – 2D
S S
a
2D Unit Cell example -(NaCl)
Choice of origin is arbitrary - lattice
points need not be atoms - but unit
cell size should always be the same.
This is also a unit cell -
it doesn’t matter if you start from Na or Cl
This is NOT a unit cell even though
they are all the same - empty space is
not allowed!
In 2Dimensional space this is a unit cell
but in 3 dimensional space it is NOT
Now Crystal structure !!
• Crystal structure can be obtained by attaching atoms, groups of atoms
or molecules which are called basis (motif) to the lattice sides of the
lattice point.
11 Base C
centred
12 Triclinic Simple P
13 Trigonal Simple P
14 Hexgonal Simple P
Coordination Number
a
Atomic Packing Factor of SC
Body Centered Cubic (BCC)
• As shown, BCC has two lattice
points so BCC is a non-primitive
cell.
2 (0,433a)
Face Centered Cubic (FCC)
• There are atoms at the corners of the unit
cell and at the center of each face.
FCC
0.74
HEXAGONAL SYSTEM
A crystal system in which three equal coplanar axes
intersect at an angle of 60, and a perpendicular to
the others, is of a different length.
TRICLINIC & MONOCLINIC CRYSTAL SYSTEM
R = la + mb + nc
X=1,Y=½,Z=0
[1 ½ 0] [2 1 0]
Negative directions
• When we write the
direction [n1n2n3]
depend on the origin,
negative directions can
be written as
• R=la+mb+nc
• Direction must be
smallest integers.
Examples of crystal directions
X = 1 , Y = 0 , Z = 0 ► [1 0 0]
Crystal Planes
• Within a crystal lattice it is possible to identify sets
of equally spaced parallel planes. These are called
lattice planes.
• In the figure density of lattice points on each plane
of a set is the same and all lattice points are
contained on each set of planes.
b b
a a
MILLER INDICES FOR
CRYSTALLOGRAPHIC PLANES
• William HallowesMiller in 1839 was able to
give each face a unique label of three small
integers, the Miller Indices
(1,0,0)
Example-2
(0,1,0)
(1,0,0)
Example-3
(0,0,1)
(0,1,0)
(1,0,0)
Example-4
(0,1,0)
(1/2, 0, 0)
Miller Indices
Spacing between planes in a
cubic crystal is
a
d hkl = 2 2 2
h +k +l
Where dhkl = inter-planar spacing between planes with Miller
indices h, k and l.
a = lattice constant (edge of the cube)
h, k, l = Miller indices of cubic planes being considered.
X-Ray diffraction
• X-ray crystallography, also called X-ray
diffraction, is used to determine crystal
structures by interpreting the diffraction
patterns formed when X-rays are scattered
by the electrons of atoms in crystalline
solids. X-rays are sent through a crystal to
reveal the pattern in which the molecules
and atoms contained within the crystal are
arranged.
• This x-ray crystallography was developed
by physicists William Lawrence Bragg and