Structure solution - An overview

Abstract

The structure solution process consists of a series of steps, each requiring decisions and each depending upon the previous ones having been performed correctly. The preliminary steps involve selecting the best sample, choosing the most appropriate radiation, collecting the data, indexing the pattern, determining the most probable space group(s), and estimating the profile parameters. If extracted intensities are to be used for structure solution, something must be done about the overlapping reflections. They can be equipartitioned, or, if necessary, more sophisticated approaches can be applied to improve the partitioning. At this point, the structure solution algorithm most appropriate for the material and the data must be chosen and applied. Finally, the (partial) structural model has to be completed and refined. The art of structure determination from powder diffraction data lies in finding a viable path through the maze of possibilities. © 2012 Springer Science+Business Media Dordrecht.