Basic Crystallography

Part 1

Theory and Practice of X-ray

Crystal Structure Determination
Course Overview

Basic Crystallography Part 1

Introduction: Crystals and Crystallography
Crystal Lattices and Unit Cells
Generation and Properties of X-rays
Bragg's Law and Reciprocal Space
X-ray Diffraction Patterns from Crystals

Basic Crystallography Part 2

Review of Part 1
Selection and Mounting of Samples
Unit Cell Determination
Intensity Data Collection
Data Reduction
Structure Solution and Refinement
Analysis and Interpretation of Results
Introduction to
Crystallography
What are Crystals?

4
Examples of Crystals
Examples of Protein Crystals
Growing Crystals

Kirsten Bttcher and Thomas Pape

Crystal Systems and
Crystal Lattices
What are Crystals?

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.

9
Foundations of Crystallography

Crystallography is the study of crystals.

Scientists who specialize in the study of crystals are called

crystallographers.

Early studies of crystals were carried out by mineralogists

who studied the symmetries and shapes (morphology) of
naturally-occurring mineral specimens.

This led to the correct idea that crystals are regular three-
dimensional arrays (Bravais lattices) of atoms and
molecules; a single unit cell is repeated indefinitely along
three principal directions that are not necessarily
perpendicular.
The Unit Cell Concept

Ralph Krtzner
Unit Cell Description in terms of
Lattice Parameters

a ,b, and c define the

edge lengths and are
referred to as the
crystallographic axes.

c , , and give the

angles between these

a axes.

Lattice parameters
dimensions of the
b unit cell.
Choice of the Unit Cell
 Choice of the Unit Cell

A
A
B
B

C D C

No symmetry - many possible The conventional C-centered

unit cells. A primitive cell with cell (C) has 90 angles, but one
angles close to 90 (C or D) is of the primitive cells (B) has
preferable. two equal sides.
7 Crystal Systems - Metric Constraints

Triclinic - none
Monoclinic - = = 90, 90
Orthorhombic - = = = 90
Tetragonal - = = = 90, a = b
Cubic - = = = 90, a = b = c
Trigonal - = = 90, = 120, a = b
(hexagonal setting) or
= = , a = b = c (rhombohedral setting)
Hexagonal - = = 90, = 120, a = b
Bravais Lattices

Within each crystal system, different types of

centering produce a total of 14 different lattices.

P Simple
I Body-centered
F Face-centered
B Base-centered (A, B, or C-centered)

All crystalline materials can have their crystal

structure described by one of these Bravais lattices.
 Bravais Lattices

Cullity, B.D. and Stock, S.R., 2001, Elements of X-Ray Diffraction, 3rd Ed., Addison-Wesley
 Bravais Lattices

Cullity, B.D. and Stock, S.R., 2001, Elements of X-Ray Diffraction, 3rd Ed., Addison-Wesley
Bravais Lattices
Bravais Lattices
Crystal Families, Crystal Systems,
and Lattice Systems