Crystallography

• Crystallography is the experimental

science of determining the
arrangement of atoms in solids.
 Crystallography
• Mostly, materials do not occur in a
single crystalline, but poly-crystalline
form, such that the powder
diffraction method plays a most
important role in structural
determination.
 crystal lattice
• The lattice constant [or lattice parameter] refers
to the constant distance between unit cells in a
crystal lattice.
• Lattices in three dimensions generally have three
lattice constants, referred to as a, b, and c.
• However, in the special case of cubic crystal
structures, all of the constants are equal and we
only refer to a.
• Similarly, in hexagonal crystal structures, the a
and b constants are equal, and we only refer to
the a and c constants.
 Space LaTTICE
A geometric arrangement of the points in space at which
the atoms, molecules, or ions of a crystal occur. Also called
space lattice.
 SIMPLE CUBIC STRUCTURE (SC)
• Rare due to poor packing
• Close-packed directions are cube edges.
• Coordination # = 6
(# nearest neighbors)

4
Simple cubic
 BODY CENTERED CUBIC STRUCTURE (BCC)

• Coordination # = 8

Adapted from Fig. 3.2,

(Courtesy P.M. Anderson) Callister 6e.

• Close packed directions are cube diagonals.

--Note: All atoms are identical; the center atom is shaded
differently only for ease of viewing.
 Face Centered Cubic (FCC)
• Atoms are arranged at the corners and center
of each cube face of the cell.
– Atoms are assumed to touch along face diagonals
 Hexagonal Close-Packed Structure (hcp)
• ABAB... Stacking Sequence
• 3D Projection • 2D Projection

A sites

B sites

A sites
• Coordination # = 12 Note: this structure is NOT cubic
• APF = 0.74

10
ATOMIC PACKING FACTOR
 COMPARISON OF CRYSTAL STRUCTURES
Crystal structure coordination # packing factor
close
packed
directions

• Simple Cubic (SC) 6 0.52 cube

edges

• Body Centered Cubic (BCC) 8 0.68 body

diagonal

• Face Centered Cubic (FCC) 12 0.74 face

diagonal

• Hexagonal Close Pack (HCP) 12 0.74

hexagonal side
Theoretical density (mass/ volume) can then be
calculated using the
crystal structure of metallic solid material.
 Miller indices
• Miller Indices are a symbolic vector
representation for the orientation of
an atomic plane in a crystal lattice and
are defined as the reciprocals of the
fractional intercepts which the plane
makes with the crystallographic axes.
 DETERMINATION OF ‘MILLER
INDICES’
• Step 1:The intercepts are 2,3 and 2 on the three axes.

• Step 2:The reciprocals are 1/2, 1/3 and 1/2.

• Step 3:The least common denominator is ‘6’.

• Multiplying each reciprocal by lcm,
we get, 3,2 and 3.

• Step 4:Hence Miller indices for the plane ABC is

(3 2 3)
Miller indices
 Crystallographic Directions
• Cubic systems
– directions are named based upon the projection
of a vector from the origin of the crystal to
another point in the cell.
• Conventionally, a right hand Cartesian
coordinate system is used.
– The chosen origin is arbitrary, but is always
selected for the easiest solution to the problem.
 Specifying Directions in a
(cubic) Crystal
• Choose a right-handed coordinate system
• Pick an origin for your set of axes
– the x-axis is the vector (100)
– the y-axis is the vector (010)
– the z-axis is the vector (001)
• Any direction in the crystal can be defined
using the basis above.
 type: <100>
Equivalent directions:
[100],[010],[001]
 Equivalent directions:
[110], [011], [101],
[-1-10], [0-1-1], [-10-1],
[-110], [0-11], [-101],
[1-10], [01-1], [10-1]
 type: <111>
Equivalent directions:
[111], [-111], [1-11], [11-1]
Important directions in 3D represented by Miller Indices (cubic lattice)

[001] [011] Memorize these

Z
[101]

Y [010]
Body diagonal
[100]
[110] [111]
X [110]
Face diagonal

Procedure as before:
• (Coordinates of the final point  coordinates of the initial point)
• Reduce to smallest integer values
 REFERENCES
• https://en.wikipedia.org/wiki/Crystal_structure
• https://web.iit.edu/sites/web/files/departments/
academic.../Crystal_Structures.pdf
• https://study.com/academy/.../crystalline-structu
• https://www.youtube.com/watch?v=BjVTdZ_htu8
re-definition-structure-
bonding.htmwww.geocities.jp/ohba_lab_ob_pag
e/Structure.html