Conference paper

Crystal Structure of Non-molecular Compounds from Powder Diffraction

Radovan Černý

Abstract

Methods of structure determination from powder diffraction of non-molecular compounds (inorganics, extended solids, intermetallic compounds, etc.) are reviewed. They work either in reciprocal space or in direct space. Those working in reciprocal space use algorithms known from single crystal works (direct methods and Patterson synthesis) and need decomposition of powder patterns to individual reflections. Those working in direct space need no powder pattern
decomposition and are based on global optimization of a structural model to improve agreement between the observed and calculated diffraction patterns. The available computer programs working in direct space are summarized.

Keywords

structure solution; powder diffraction; inorganic compound; simulated annealing; genetic algorithm

Hrčak ID:

4163

URI

https://hrcak.srce.hr/4163

Publication date:

19.7.2006.

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