CHAPTER I:

CRYSTAL GEOMETRY

I. CONTENTS
A. INTRODUCTION
B. FUNDAMENTAL TERMS OF CRYSTALLOGRAPHY
C. TYPES OF CRYSTALS
D. SYMMETRY ELEMENTS
E. POINT GROUPS AND SPACE GROUPS
F. RELATION BETWEEN THE INTERPLANAR AND INTERATOMIC DISTANCE
G. CRYSTAL STRUCTURE OF MATERIALS
H. SIMPLE CUBIC CRYSTAL STRUCTURE
I. BODY CENTERED CUBIC STRUCTURE
J. FACE CENTERED CUBIC STRUCTURE & CLOSE PACKED STRUCTURE
K. SOME SPECIAL CUBIC CRYSTAL STRUCTURES
L. HEXAGONAL CLOSED PACKED STRUCURE
M. RELATION BETWEEN DENSITY OF CRYSTAL AND LATTICE CONSTANTS

II. WHY STUDY CRYSTAL GEOMETRY (OR STRUCTURE OF CRYSTLLAINE SOLIDS)?

1. The properties of some materials are directly related to their crystal structures.
For example, pure and undeformed magnesium and beryllium, having one
crystal structure, are much more brittle (i.e. fracture at lower degrees of
deformation) than are pure and undeformed metals such as gold and silver that
have yet another crystal structure.
2. Furthermore, significant property differences exist between crystalline and non-
crystalline materials having the same composition. For example, non-crystalline
ceramics and polymers normally are optically transparent; the same materials
in crystalline (or semi-crystalline) form tend to be opaque or, at best,
translucent (semi transparent).
Ceramics = compounds between metallic and non-metallic elements. They are
most frequently oxides, nitrides and carbides. They include clay minerals,
cement and glass. These materials are typically insulative to the passage of
electricity and heat, and are more resistant to high temperatures and harsh
environment than metals and polymers. With regard to mechanical behavior,
ceramics are hard but very brittle.
Polymers = Polymers include the familiar plastic and rubber materials. Many pf
them are organic compounds that are chemically based in carbon, hydrogen and
other non-metallic elements. Polymers have very large molecular structures,
have low density and may be extremely flexible.

III. LEARNING OBJECTIVES

After studying this chapter, the students should be master on the following
achievements,
1. Define space lattice.
2. Explain the term of basis.
3. Define the term of crystal structure.

2009 Frida U. Ermawati Page 1 of 7

4. Describe the term of unit cell, crystallographic axes and lattice parameter of a
crystal.
5. Define the term of inter-axial (or interfacial) angles, primitive cells.
6. Describe the terms of Bravais lattices.
7. Explain the term of Miller indices, rules to find the Miller indices of a plane, the
salient (the most important) features of the Miller indices.
8. Explain other features of the Miller indices.
9. Describe procedure to find the Miller indices of a direction.
10.Name the seven types of crystal systems and its examples.
11.Explain the terms of symmetry elements, axis of symmetry, plane of symmetry,
center of symmetry, and the proof the absence of five-fold axis of symmetry.
12.Explain the relation between inter-planar and inter-atomic distance.
13.Explain crystal structure of materials.
14.Solve the problems on simple cubic (sc) crystal structure, body centered cubic
(bcc) structure, face centered cubic (fcc) structure and close packed structure.
15.Solve the problems on some special cubic crystal structures.

***

2009 Frida U. Ermawati Page 2 of 7

A. INTRODUCTION
1. Crystallography deals with the study of all possible types of crystals and the
determination of the actual structure of the crystalline solids by x-rays,
neutron beams and electron beams.
2. Based on the arrangement of atoms or molecules, solids are classified into
two categories:
a. Crystalline solids/materials.
b. Non-crystalline) solids/materials.
(see Fig. crystalline & non-crystalline molecules of silicon dioxide).

In Crystalline solids,
• Atoms are arranged in a regular manner, i.e. the atomic array is periodic.
• Each of the atoms is at regular intervals along the arrays in all directions of
a crystal (see Fig. Array of lattice 2D & array of lattice 3D).
• The crystalline solids have different periodic arrangement in all the three
directions and the physical properties vary with direction and are also called
as anisotropic substances.
• The structure may be made up of metallic crystals or non-metallic crystals.
• The metallic crystals find wide application in engineering because of their
strength, conductivity, reflection, etc. Examples of metallic crystals: copper,
silver, aluminum, tungsten, etc.
• There are two types of crystalline materials, i.e. single crystals and
polycrystalline materials.
• Single crystals:
- When the periodic and repeated arrangement of atoms is perfect or
extends throughout the entirely of the specimen without interruption,
the result is single crystal.
- All unit cells interlock in the same way and have the same orientation.
- Single crystals exist in nature, but they may also be produced artificially.
- They are ordinarily difficult to grow, because the environment must be
carefully controlled.
- If the extremities of a single crystal are permitted to grow without any
external constraint, the crystal will assume to a regular geometric shape
having flat faces, as with some of the gemstones. The shape is indicative
of the crystal structure. (See Figures single crystal d-alanine, l-alanine,
twain).
• Polycrystalline materials:
- Most crystalline solids are composed of a collection of many small
crystals or grains; such materials are called polycrystalline.
- Various stages are involved in the solidification of a polycrystalline
specimen (See Fig. Solidification process of polycrystalline material),
i.e.,
- (a) Initially, small crystals or nuclei form at various positions. These have
random crystallographic orientations, as indicated by the square grids.
(b) The small grains grow by the successive addition from the surrounding
liquid of atoms to the structure of each.
(c) The extremities of adjacent grains impinge/impose on one another as
the solidification process approaches completion.

2009 Frida U. Ermawati Page 3 of 7

 (d) As shown, the crystallographic orientation varies from grain to grain.
Also, there exists some atomic mismatch within the region where two
grains meet; this area called a grain boundary.

In Non-crystalline solids,
• In non-crystalline solids, the atoms or molecules are arranged randomly over
relatively large atomic distances. (see Fig. crystalline & non-crystalline
molecules of silicon dioxide)
• Sometimes such materials are also called amorphous (meaning literally
without form), or super-cooled liquids because their atomic structure
resembles that of a liquid, i.e. have no regular structure.
• Amorphous solids have same physical properties in all directions and hence,
they are known as isotropic substances.
• Such materials have no specific electrical property, but have only plasticity.
Examples: glass, plastics and rubber.

***

2009 Frida U. Ermawati Page 4 of 7

B. FUNDAMENTAL TERMS OF CRYSTALLOGRAPHY

1. The structures of all crystals are described in terms of lattice with a group of
atoms, each in a lattice point.
2. The group is termed as basis. The basis is repeated group of atoms in space to
form the crystal structure. (See Fig. Array of lattice 2D)
3. Lattice,
A lattice = a regular and periodic arrangement of points in three dimensions.
(See Fig. 2D lattice)
4. Consider the points P, Q and R. Lets join the points P and Q by a straight line,
and the point P and R by another straight line. The line PQ is taken as an x-axis,
and the line PR as a y-axis.
5. The distance between any two successive lattice points along the x-direction is
taken as a. The distance between any two successive lattice points along the y-
direction is taken as b. Here, a and b are said to be lattice translational
vectors. Consider a square lattice, in which a = b.

6. Consider two sets of points A, B, C, D, E, F and A’, B’, C’, D’, E’, E’, F’.

7. In these two sets, the surrounding environment look symmetrical, i.e. the
distance AB and A’B’, AC and A’C’, AD and A’D’, AE and A’E’, AF and A’F’ are
equal.

8. The term lattice can be defined in another way. In an arrangement of points, if

the surrounding environment looks like the same when the arrangement is
viewed from different lattice points, then that arrangement is said to be a
lattice.

9. Basis,
To construct a crystal structure, some basis arrangement is to be fixed at each
and every lattice point. This basis arrangement is said to be a basis. (See Fig.
Array of lattice 2D)
10.Crystal Structure,
A Crystal structure is obtained by arranging the basis in each and every lattice
point. It can be written as:
A crystal structure = lattice + basis

11.The above expression is not a mathematical expression, but it is used to explain

the formation of crystal structure.
12.Unit Cell,
In the construction of a wall, bricks are arranged one above the other. Thus, in
the case of the wall, a brick is a said to be a unit cell.
13.Similarly, in the case of a crystal, a smallest unit is arranged one above the
other. This smallest unit is known as unit cell.
14. Thus, a unit cell is defined as a fundamental building block of a crystal
structure. (See again Fig. Array of lattice 3D)

2009 Frida U. Ermawati Page 5 of 7

15.Crystallographic axes,
Consider a unit cell consisting of three mutually perpendicular edges OA, OB
and OC. Draw parallel lines along the three edges. These three lines as taken as
crystallographic axes and they are denoted as x, y and z axes. (See Fig. 3
crystallographic axes).
16.Primitive (unit) vectors,
See again Fig. 3 crystallographic axes. Let OA be an intercept along the x-axis.
Similarly, the intercepts made by the unit cell along the y- and z-axes are OB
and OC, which mean OA, OB and OC = the intercepts made by the unit cell
along the crystallographic axes.
17. In crystallography, those three intercepts (a, b and c vectors) are known as
primitive vectors or unit vectors of a crystal.
18.Interaxial angles (or, Interfacial angles),
In a crystal, the angles between x, y and z axes (α, β, γ) are called as interaxial
angles (See again Fig. 3 crystallographic axes).
19. The angles α, β, γ are also said to be the interfacial angles, because they are
the angles between y-z plane, z-x plane and x-y plane, respectively.
20.Lattice Parameters,
The above three primitive/unit vectors (a, b and c) AND the three interfacial
angles (α, β, γ) are called lattice parameters of a crystal, because those six
parameters are characteristics of a crystal unit cell.
21.Primitive Cell,
See again Fig. Array of lattice 3D. The smallest volume of a cell that consist
only one full atom is called a primitive cell.
22.If a cell consists of more than one atom, then it is not a unit cell.

***

2009 Frida U. Ermawati Page 6 of 7

C. TYPES OF CRYSTALS

1. On the basis of the shape of the unit cell (i.e. in terms of lengths of unit cell
and the angle of inclination between them), crystals are classified into several
different systems (See Table-1).

Table-1: The seven different crystals systems.

No. System Axial lengths & angles Bravais lattice Lattice Examples
symbol
1 Cubic Three equal axes at right Simple P Po
angles. Body-centered I Na, W, α-Fe
a = b = c, α = β = γ = 90° Face-centered F Ag, Au, Pb
2 Tetragonal Three axes at right angles, two Simple P TiO2, SnO2
equal. a = b ≠ c, α = β = γ = 90° Body-centered I KH2PO4
3 Orthorhombic Three unequal axes at right Simple P -
angles. a ≠ b ≠ c, α= β = γ = 90° Body-centered I PbCO3, BaSO4
Face-centered F KNO3, K2SO4
Base-centered C α-S
4 Monoclinic Three unequal axes, one pair Simple P CaSO4.2H2O
not at right angles.
Base-centered C K2MgSO4.6H2O
a ≠ b ≠ c, α = γ = 90° ≠ β
5 Triclinic Three unequal axes, unequally Simple P K2Cr2O7
inclined and none at right
angles.
a ≠ b ≠ c, α ≠ β ≠ γ ≠ 90°
6 Trigonal/ Three equal axes, equally
Rhombohedral inclined

2.

2009 Frida U. Ermawati Page 7 of 7