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High temperature powder diffraction and solid state DFT study of β-cryolite (Na3AlF6)

✍ Scribed by Ľ. Smrčok; M. Kucharík; M. Tovar; I. Žižak

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
227 KB
Volume
44
Category
Article
ISSN
0232-1300

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✦ Synopsis

Abstract

Neutron and synchrotron powder diffraction data for β‐cryolite were collected within 550‐800(880) °C. Atomic coordinates of Al, F and Na atoms were obtained by both neutron Rietveld refinement and energy minimization in solid state at DFT level of theory. It was shown that although Rietveld refinements with fluorine atoms statically displaced from the 24__e__ to the 96__k__ special position of the Fm‐3__m__ space group provide a reasonable fit to the experimental data, the refined structure differ from that obtained by the total energy minimization. The structure with the minimum of the total energy corresponds to the low temperature α‐phase with a zigzag arrangement of the polyhedra built around the Al and Na atoms. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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