Oxygen/fluorine ordering, structured diffuse scattering and the local crystal chemistry of K3MoO3F3
Date
2003
Authors
Withers, Raymond
Welberry, Thomas
Brink, Frank
Noren, Lasse
Journal Title
Journal ISSN
Volume Title
Publisher
Academic Press
Abstract
Bond valence sum calculations are used to investigate the crystal chemistry of the elpasolite-related oxyfluoride K3MoO 3F3 in order to obtain insight into the type/s of structural distortion (away from an ideal, high symmetry, elpasolite type parent structure) responsible for a characteristic, highly structured, three-dimensional diffuse intensity distribution. The first required type of local structural distortion corresponds to large amplitude MoO3F 3 octahedral rotations while the second is associated with O/F ordering and associated induced Mo ion shifts. Monte Carlo modelling is used to show how the latter when coupled with an appropriate local crystal chemical constraint can give rise to the observed structured diffuse scattering. The study is part of a wider search for diffraction evidence of oxygen/fluorine ordering in metal oxyfluoride systems.
Description
Keywords
Keywords: Chemical bonds; Crystals; Mathematical models; Monte Carlo methods; Scattering; Bond valence; Structured diffused scattering; Potassium compounds; fluorine; molybdenum; oxygen; potassium; article; association; calculation; chemical bond; crystal structure
Citation
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Source
Journal of Solid State Chemistry
Type
Journal article