Crystal Structure: An
Introduction
Welcome to the fascinating world of crystal structures! This presentation
will delve into the fundamental concepts of crystallography, exploring
the arrangement of atoms in crystalline solids and how this arrangement
influences their properties. We will journey from the definition of a crystal
to the applications of crystallography in modern materials science.
We will uncover the secrets hidden within these ordered structures,
examine the common crystal systems, learn about Miller indices, and
explore the powerful technique of X-ray diffraction. Whether you're a
student, researcher, or simply curious about the world around you, this
presentation offers a comprehensive look at the beauty and complexity
of crystal structures.
KA by Khushi Aggarwal
What is a Crystal? Defining Crystalline Solids
Ordered Arrangement Sharp Melting Point Anisotropy
Crystals are characterized by a highly Crystalline solids exhibit a sharp, well- Many crystals exhibit anisotropy,
ordered, repeating arrangement of defined melting point. This is because meaning their properties vary
atoms, ions, or molecules. This long- all the bonds in the crystal lattice depending on the direction in which
range order distinguishes crystalline break at the same temperature, they are measured. This is a direct
solids from amorphous materials, requiring a specific amount of energy. consequence of the ordered
such as glass, which lack such arrangement of atoms in the crystal
Amorphous solids, on the other hand,
organization. lattice.
soften gradually over a range of
This repeating arrangement extends temperatures as the bonds break Properties such as refractive index,
in all three dimensions, creating a randomly and at varying energy thermal conductivity, and mechanical
lattice structure. The specific levels. strength can differ along different
arrangement of atoms within this crystallographic axes.
lattice determines the crystal's
properties and behavior.
The Unit Cell: The Building
Block of Crystals
Definition Parameters
The unit cell is the smallest The unit cell is defined by six
repeating unit that possesses parameters: the lengths of the
the full symmetry of the crystal three edges (a, b, c) and the
structure. By repeating the unit angles between them (³, ´, µ).
cell in three dimensions, the These parameters determine
entire crystal lattice can be the shape and size of the unit
constructed. cell.
Types of Unit Cells
There are seven crystal systems and 14 Bravais lattices, each
characterized by a unique unit cell. These unit cells can be primitive
(P), body-centered (I), face-centered (F), or side-centered (C).
Common Crystal Systems: Cubic, Tetragonal,
Orthorhombic, etc.
Cubic Tetragonal
Characterized by three equal axes at right angles (a = Characterized by two equal axes at right angles and
b = c, ³ = ´ = µ = 90°). Examples include sodium one different axis at right angles (a = b b c, ³ = ´ = µ =
chloride (NaCl) and diamond (C). 90°). Examples include titanium dioxide (TiO2) and tin
(Sn).
Orthorhombic Hexagonal
Characterized by three unequal axes at right angles (a Characterized by three equal axes in a plane at 120°
b b b c, ³ = ´ = µ = 90°). Examples include sulfur (S) and one axis perpendicular to that plane (a = b b c, ³ =
and barium sulfate (BaSO4). ´ = 90°, µ = 120°). Examples include quartz (SiO2) and
graphite (C).
Crystallographic Directions and Planes: Miller
Indices
Miller Indices 1
Miller indices are a notation system used to
describe the orientation of crystallographic planes
and directions within a crystal lattice. They are
2 Determining Miller Indices for Planes
written as (hkl) for planes and [uvw] for directions.
Find the intercepts of the plane with the
crystallographic axes in terms of unit cell
dimensions. Take the reciprocals of these
Determining Miller Indices for 3 intercepts. Reduce the reciprocals to the smallest
Directions
set of integers, which are the Miller indices (hkl).
Find the components of the vector representing the
direction in terms of unit cell dimensions. Reduce
these components to the smallest set of integers, 4 Importance
which are the Miller indices [uvw]. Miller indices are crucial for understanding
anisotropic properties, diffraction patterns, and
crystal growth. They allow for precise identification
and manipulation of crystal planes and directions.
X-ray Diffraction: Unveiling Crystal Structures
Principle
1 X-ray diffraction (XRD) is a powerful technique used to determine the atomic and molecular structure of a crystal.
It relies on the diffraction of X-rays by the crystal lattice.
Bragg's Law
2 The basis of XRD is Bragg's Law (n» = 2dsin»), which relates the wavelength of the X-rays (»), the interplanar
spacing (d), and the angle of incidence (») for constructive interference.
Diffraction Pattern
3 The diffraction pattern obtained from XRD consists of peaks at specific angles. The positions and intensities of
these peaks provide information about the unit cell parameters and the arrangement of atoms within the crystal.
Applications
4 XRD is used in materials science, chemistry, and mineralogy to identify crystalline materials, determine their
crystal structure, and analyze their purity and crystallinity.
Defects in Crystals: Point,
Line, and Planar Defects
Point Defects Line Defects
Zero-dimensional defects such as One-dimensional defects such as
vacancies (missing atoms), edge dislocations (extra half-plane
interstitials (extra atoms), and of atoms) and screw dislocations
substitutional impurities (foreign (spiral arrangement of atoms
atoms replacing host atoms). around a line).
Planar Defects Impact
Two-dimensional defects such as Defects significantly influence the
grain boundaries (interfaces mechanical, electrical, and optical
between crystals with different properties of crystalline materials.
orientations) and stacking faults They can enhance or diminish
(irregular stacking of atomic performance depending on their
planes). type and concentration.
Types of Crystalline Solids: Ionic, Covalent,
Metallic, Molecular
Ionic Crystals Covalent Crystals Metallic Crystals Molecular Crystals
Composed of positively Composed of atoms held Composed of metal atoms Composed of molecules
and negatively charged together by covalent held together by metallic held together by weak
ions held together by bonds. Characterized by bonds. Characterized by intermolecular forces (van
electrostatic attraction. high hardness, high high electrical and thermal der Waals forces, hydrogen
Characterized by high melting points, and conductivity, ductility, and bonds). Characterized by
melting points, brittleness, electrical insulation or malleability. Example: low melting points and
and electrical insulation. semiconductivity. Copper (Cu). softness. Example: Ice
Example: Sodium chloride Example: Diamond (C). (H2O).
(NaCl).
Properties Related to Crystal Structure:
Mechanical, Electrical, Optical
Mechanical Properties Electrical Properties
Crystal structure influences Crystal structure dictates electrical
1
hardness, strength, ductility, and conductivity and semiconductivity.
elasticity. Defects like dislocations
2 Band structure depends on atomic
affect plastic deformation. arrangement.
Thermal Properties Optical Properties
4
Crystal structure influences thermal Crystal structure affects refractive
3
conductivity and thermal expansion. index, birefringence, and absorption.
Anisotropy is common. Symmetry influences optical activity.
Applications of
Crystallography: Materials
Science and Beyond
Materials Science
Designing new materials with specific properties by controlling their
crystal structure.
Pharmaceuticals
Determining the structure of drug molecules and understanding
their interactions with biological targets.
Mineralogy
Identifying and characterizing minerals based on their crystal
structure.
Electronics
Developing new semiconductor materials for transistors
and other electronic devices.
