Local structure in ZrW~2O~8 from neutron total scattering

Tucker, M. G. and Keen, D. A. and Evans, J. S. O. and Dove, M. T. (2007) Local structure in ZrW~2O~8 from neutron total scattering. Journal of Physics Condensed Matter, 19. p. 335215. DOI https://doi.org/10.1088/0953-8984/19/33/335215

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The local structure of the low-temperature ordered phase of the negative thermal expansion (NTE) material ZrW2O8 has been investigated by reverse Monte Carlo (RMC) modelling of neutron total scattering data. The local structure is described using the instantaneous distributions of bond lengths and angles obtained from the RMC-derived models which are simultaneously consistent with the average crystal structure. These results, together with their variation with temperature, show that the majority of the mean squared displacements of the atoms are accounted for by rigid unit mode (RUM) motions of the ZrO6 octahedra and WO4 tetrahedra. The detailed structural description presented in this paper further supports the dominance of the basic RUM interpretation of NTE in ZrW2O8 where rigid ZrO6 and WO4 polyhedra are joined by flexible Zr–O–W linkages.

Item Type: Article
Uncontrolled Keywords: 2007 AREP IA55 2007 P
Divisions: 03 - Mineral Sciences
Journal or Publication Title: Journal of Physics Condensed Matter
Volume: 19
Page Range: p. 335215
Identification Number: https://doi.org/10.1088/0953-8984/19/33/335215
Depositing User: Sarah Humbert
Date Deposited: 16 Feb 2009 13:04
Last Modified: 23 Jul 2013 10:08
URI: http://eprints.esc.cam.ac.uk/id/eprint/755

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