Crystal Structure Determination from X-Ray Powder Diffraction Data

Abstract

A wide range of important crystalline solids cannot be prepared in the form of single crystals of suitable size and quality for structural characterization by conventional single-crystal X-ray diffraction methods. The development of techniques for crystal structure determination from powder diffraction data is clearly important for allowing the structural characterization of such materials. Although the structure refinement stage of the structure determination process can now be carried out fairly routinely using the Rietveld profile refinement technique, structure solution directly from powder diffraction data is associated with several intrinsic difficulties. The article surveys the field of crystal structure determination from powder diffraction data. Particular emphasis is given to the challenging structure solution stage of the structure determination process, with illustrative case studies highlighting the features of each of the main methods that are currently used for structure solution from powde...