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Frontiers between crystal structure prediction and determination by powder diffractometry

Published online by Cambridge University Press:  06 March 2012

Armel Le Bail
Armel Le Bail
Affiliation:
Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Université du Maine, avenue O. Messiaen, 72085 Le Mans Cedex 9, France
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Abstract

The fuzzy frontiers between structure determination by powder diffractometry and crystal structure prediction are discussed. The application of a search-match program combined with a database of more than 60 000 predicted powder diffraction patterns is demonstrated. Immediate structure solution (before indexing) is shown to be possible by this method if the discrepancies between the predicted crystal structure cell parameters and the actual ones are <1%. Incomplete chemistry of the hypothetical models (missing interstitial cations, water molecules, etc.) is not necessarily a barrier to a successful identification (in spite of inducing large intensity errors), provided the search-match is made with chemical restrictions on the elements present in both the virtual and experimental compounds.

Keywords

crystal structure predictionpowder diffractionsearch-match

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Type
Technical Articles
Information
Powder Diffraction , Volume 23 , Special Issue S1 , March 2008 , pp. S5 - S12
Copyright
Copyright © Cambridge University Press 2011

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