International Tables for Crystallography

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Solving and refining inorganic structures
R. Černý and V. Favre-Nicolin. International Tables for Crystallography (2019). Vol. H, ch. 4.5, pp. 442-451  [ doi:10.1107/97809553602060000960 ]

Abstract

This chapter discusses methods for solving and refining the structures of non-molecular inorganic compounds from powder diffraction data. Possible choices for building units are outlined, leading on to a discussion of how to treat atoms that are shared between building units. Several algorithms for direct-space methods of structure solution are described and different cost functions are considered. The challenges posed by poor-quality data, multiphase samples, and chemical and positional disorder are outlined. Several examples of the structure solution of polyhedral, hybrid and close-packed compounds are given.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.