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FOX: A friendly tool to solve nonmolecular structures from powder diffraction

Published online by Cambridge University Press:  01 March 2012

Radovan Černý  and
Vincent Favre-Nicolin
Radovan Černý*
Affiliation:
Laboratoire de Cristallographie, Université de Genève, 24, quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland
Vincent Favre-Nicolin
Affiliation:
Université Joseph Fourier and CEA, DRFMC∕SP2M∕NRS, 17, rue des Martyrs, F-38054 Grenoble Cedex 9, France
*
a)Electronic mail: [email protected]
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Abstract

Structural characterization from powder diffraction of compounds not containing isolated molecules but three-dimensional infinite structure (alloys, intermetallics, framework compounds, extended solids) by direct space methods has been largely improved in the last 15 years. The success of the method depends very much on a proper modeling of the structure from building blocks. The modeling from larger building blocks improves the convergence of the global optimization algorithm by a factor of up to 10. However, care must be taken about the correctness of the building block, like its rigidity, deformation, bonding distances, and ligand identity. Dynamical occupancy correction implemented in the direct space program FOX has shown to be useful when merging excess atoms, and even larger building blocks like coordination polyhedra. It also allows joining smaller blocks into larger ones in the case when the connectivity was not a priori evident from the structural model. We will show in several examples of nonmolecular structures the effect of the modeling by correct structural units.

Keywords

powder diffractionstructure solutiondirect space methodsimulated annealing
Type
Invited Articles
Information
Powder Diffraction , Volume 20 , Issue 4 , December 2005 , pp. 359 - 365
Copyright
Copyright © Cambridge University Press 2005

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