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Crystal Structure AnalysisPrinciples and Practice$
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William Clegg, Alexander J Blake, Jacqueline M Cole, John S O Evans, Peter Main, Simon Parsons, and David J Watkin

Print publication date: 2009

Print ISBN-13: 9780199219469

Published to Oxford Scholarship Online: September 2009

DOI: 10.1093/acprof:oso/9780199219469.001.0001

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Analysis of extended inorganic structures

Analysis of extended inorganic structures

(p.189) 14 Analysis of extended inorganic structures
Crystal Structure Analysis

John Evans

Oxford University Press

Extended (polymeric) inorganic structures present different problems to crystallographers than molecular structures. The samples are often tiny crystals, atomic scattering powers vary widely, and structures are frequently disordered or twinned, strongly absorbing, or prone to temperature-induced phase transitions. Pseudo-symmetry is also a frequent problem. Disorder includes atomic substitution on a single site and partial occupancy by atoms of variable valency; some forms of disorder lead to diffuse scattering. Phase transitions may cause incommensurate structures to form. Extended structures require different approaches to testing and validation; these include bond valence calculations. This chapter illustrates the issues with two detailed case histories of mixed oxide materials.

Keywords:   extended inorganic structures, disorder, twinning, pseudo-symmetry, incommensurate structures, phase transitions, diffuse scattering, bond valence sums

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