Paper Title:
Completion of Crystal Structure with Polyhedral Coordination: A New Procedure
  Abstract

The ab-initio crystal structure solution via powder diffraction data is often uncomplete. A recent procedure POLPO [1] aims at completing a partial structure model provided by Direct Methods by exploiting the prior information on the polyhedral coordination of the located atoms (tetrahedral or octahedral) and their connectivity has been developed. The POLPO procedure requires that all the cations are correctly labelled and rightly located. This condition does not always occur, particularly when the data quality is poor. A new method is described which is able to locate missing cations and surrounding anions when the cation coordination is tetrahedral or octahedral.

  Info
Periodical
Materials Science Forum (Volumes 443-444)
Edited by
Yvonne Andersson, Eric J. Mittemeijer and Udo Welzel
Pages
23-26
DOI
10.4028/www.scientific.net/MSF.443-444.23
Citation
A. Altomare, C. Cuocci, C. Giacovazzo, A. Grazia, A. G. G. Moliterni, R. Rizzi, "Completion of Crystal Structure with Polyhedral Coordination: A New Procedure", Materials Science Forum, Vols. 443-444, pp. 23-26, 2004
Online since
January 2004
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Price
$32.00
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