International Tables for Crystallography

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Solving crystal structures using reciprocal-space methods
A. Altomare, C. Cuocci, A. Moliterni and R. Rizzi. International Tables for Crystallography (2019). Vol. H, ch. 4.2, pp. 395-413  [ doi:10.1107/97809553602060000957 ]

Abstract

This chapter discusses the theoretical background and the practical tools for solving structures from powder-diffraction data using reciprocal-space methods. In particular, it describes the basic concepts of direct methods, Patterson methods, charge flipping and maximum-entropy methods. Developments of these methods aimed at coping with the problems typically facing structure solution using powder-diffraction data (e.g. peak overlap, preferred orientation) are also discussed. A brief description is also given of current software packages based on reciprocal-space techniques in which constantly evolving theories are implemented. Examples using some of these packages are given, and raw powder-diffraction data for some of the examples can be downloaded and explored.

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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.