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Crystals 2017, 7(5), 142; doi:10.3390/cryst7050142

Crystal Structures from Powder Diffraction: Principles, Difficulties and Progress

Laboratory of Crystallography, DQMP, University of Geneva, 24 quai Ernest-Ansermet, CH-1211 Geneva, Switzerland
Academic Editor: Stevin Pramana
Received: 27 April 2017 / Revised: 10 May 2017 / Accepted: 11 May 2017 / Published: 16 May 2017
(This article belongs to the Special Issue Crystal Structure of Electroceramics)
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Abstract

The structure solution from powder diffraction has undergone an intense evolution during the last 20 years, but is far from being routine. Current challenges of powder crystallography include ab initio crystal structure determination on real samples of new materials with specific microstructures, characterization of intermediate reaction products from in situ, in operando studies and novel phases from in situ studies of phase diagrams. The intense evolution of electron diffraction in recent years, providing an experimental (precession) and theoretical (still under intense development) solution to strong dynamic scattering of electrons, smears the traditional frontier between poly- and single-crystal diffraction. Novel techniques like serial snapshot X-ray crystallography point in the same direction. Finally, for the computational chemistry, theoreticians hand-in-hand with crystallographers develop tools where the theory meets experiment for crystal structure refinement, which becomes an unavoidable step in the validation of crystal structures obtained from powder diffraction. View Full-Text
Keywords: powder diffraction; structure solution; X-ray diffraction; DFT calculations; electron diffraction powder diffraction; structure solution; X-ray diffraction; DFT calculations; electron diffraction
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Černý, R. Crystal Structures from Powder Diffraction: Principles, Difficulties and Progress. Crystals 2017, 7, 142.

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