The University of Southampton

CHEM6105 Crystallography and Structural Science

Module Overview

Aims and Objectives

Learning Outcomes

Learning Outcomes

Having successfully completed this module you will be able to:

  • Recognise aspects of crystal structure including lattice shapes and the 3-dimensional symmetry associated with specific space group elements.
  • Understand the meaning of a crystal structure, including what is implied by bond lengths, angles, thermal ellipsoids, intermolecular interactions, packing and the degree of confidence that can be placed in this information.
  • Explain qualitatively the data collection and analysis steps that are required to obtain structural information.
  • Describe a series of diffraction experiments suitable for crystals, powders and other sample types, including the benefits of various radiation sources.


The syllabus, which is described in outline below, is aligned with the following QAA benchmark statements for chemistry at FHEQ Level 7 (Masters). • to extend students' comprehension of key chemical concepts and so provide them with an in-depth understanding of specialised areas of chemistry; • to develop in students the ability to adapt and apply methodology to the solution of unfamiliar types of problems; • to instill a critical awareness of advances at the forefront of the chemical science discipline; • to prepare students effectively for professional employment or doctoral studies in the chemical sciences; • the ability to adapt and apply methodology to the solution of unfamiliar problems; • knowledge base extends to a systematic understanding and critical awareness of topics which are informed by the forefront of the discipline; • problems of an unfamiliar nature are tackled with appropriate methodology and taking into account the possible absence of complete data. This short unit aims to develop the basic theory of X-ray diffraction from core year 2 lectures with more advanced topics to allow students to interpret structures derived from diffraction methods. It will also provide further examples of the types of experiment that can be performed and the information that can be derived from them. A variety of examples will be examined in the course of this discussion – inorganic, organic and organometallic molecules, solid state materials, and macromolecular and biological systems. 1) Background & History. Aspects of structure that can be studied using crystallography, including comparison with the information that can be derived from NMR and other methods, using examples that will then be revisited in more detail during the rest of the lectures. 2) Lattices. Revision from coverage in years 1 and 2. Introduction of Laue equations. Comparison of single crystal and powder techniques and applications. 3) Point group & space group symmetry. How symmetry affects the diffraction pattern (systematic absences etc). 4) Structure factors. Structure solution & refinement. 5) Sample types – revisit powder vs single crystal samples, discuss issues with structure determination in powders and morphologies other than powders and single crystals. 6) What equipment would you find in a typical diffraction lab? Use of non-standard radiation sources - synchrotrons, neutrons, electrons. 7) Interpretation of crystal structure results – what does it mean? An appreciation of accuracy and resolution of data plus assessment and confidence in the results. Quantifying variations between techniques and limitations of each.

Learning and Teaching

Teaching and learning methods

Teaching methods: Lectures, directed reading, Blackboard online support. Learning methods: Independent study, student motivated peer group study, student driven tutor support

Preparation for scheduled sessions20
Follow-up work29
Practical classes and workshops4
Total study time75

Resources & Reading list

W. Clegg. Crystal structure determination. 

Dinnebier and Billinge. Powder Diffraction: Theory and Practice. 

Blake et al. Crystal Structure Analysis. 

Glusker & Trueblood. Crystal Structure Analysis: A Primer. 

A. Gavezzotti. Molecular Aggregation: structure analysis and molecular simulation of crystals and liquids. 



MethodPercentage contribution
Examination  (1 hours) 100%


MethodPercentage contribution
Examination  (1 hours) 100%

Linked modules

Pre-requisites: CHEM3037 OR CHEM6094.

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