The University of Southampton

CHEM6123 X-ray Diffraction: Theory and Application

Module Overview

X-ray Diffraction, through single crystal and powder techniques, is the most unambiguous method of structure determination and fingerprinting for materials in the solid state. It is the method of choice for characterisation, quality control and gaining structural insight in a vast range of research and industry from semi-conductor device manufacture, through energy storage materials to studying drug binding in biological systems. This module will not only cover the theoretical background to X-ray diffraction, but will also explore techniques and applications through research-led examples and practice. The module will also introduce practical experience of the technique on dedicated instruments and give insight into cutting-edge instrumentation as used by the National Crystallography Service.

Aims and Objectives

Learning Outcomes

Learning Outcomes

Having successfully completed this module you will be able to:

  • Have an awareness of the principles of diffraction techniques
  • Analyse and process diffraction data
  • Interpret and evaluate the results of diffraction experiments
  • Have a basic understanding of the practical aspects of performing diffraction experiments
  • Have raised awareness of how diffraction is used in practice


1. The Solid State • Crystal growth • Symmetry • Space groups 2. Principles of X-ray Diffraction • X-ray scattering by a crystal • Structure factors and electron density • Braggs law • The phase problem 3. Using the diffraction pattern • 2D diffraction • 3D diffraction • Structure solution • Structure refinement 4. Applications of Diffraction • Generating X-rays – from sealed tubes to synchrotrons • Diffraction science with neutrons • XRD characterisation • Advanced XRD – in-situ, structure solution, thin films, texture analysis • Single crystal structures – analysis and crystal engineering • Structural databases – correlation and chemistry • Dynamic crystal structures • High resolution crystallography • Protein crystallography 5. X-ray Diffraction in Practice • Sample preparation • Data acquisition equipment • Data acquisition and processing software • Solving and refining structures • Analysing structures • Reporting crystallographic findings in literature and reports

Learning and Teaching

Teaching and learning methods

Teaching Methods • Lectures • Small-group problem solving • Workshops involving interaction with the instrumentation in small groups) • Directed reading and online tutorials • Bb online support Learning Methods Independent study, student motivated peer-group study, student driven tutor support, individual and group (instrument-led) practical experience, problem solving practicals based on real research examples

Independent Study118
Total study time150

Resources & Reading list

William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin. Crystal Structure Analysis - Principles and Practice. 



MethodPercentage contribution
Examination  (2 hours) 75%
Practical write-ups 25%
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