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Ab initio structure determination via powder X-ray diffraction

Porob, Digamber G and Row, Guru TN (2001) Ab initio structure determination via powder X-ray diffraction. In: Proceedings of the Indian Academy of Sciences Chemical Sciences, 113 (5). pp. 435-444.


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Structure determination by powder X-ray diffraction data has gone through a recent surge since it has become important to get to the structural information of materials which do not yield good quality single crystals. Although the method of structure completion when once the starting model is provided is facile through the Rietveld refinement technique, the structure solution ab initio is still not push-button technology. In this article a survey of the recent development in this area is provided with an illustration of the structure determination of alpha-NaBi3V2O10.

Item Type: Journal Article
Additional Information: The Copyright belongs to the Indian Academy of Sciences.
Keywords: Structure determination;powder X-ray diffraction;pattern decomposition;structure refinements
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Depositing User: Nanjunda M Swamy
Date Deposited: 07 Sep 2004
Last Modified: 19 Sep 2010 04:16
URI: http://eprints.iisc.ac.in/id/eprint/1957

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