Crystal structure of the Chevrel phase SnMo6S8 at high pressure

Ehm, L., Dera, P., Knorr, Karsten, Winkler, B., Krimmel, A. and Bouvier, P. (2005) Crystal structure of the Chevrel phase SnMo6S8 at high pressure Physical Review B, 72 (1). DOI 01411310.1103/PhysRevB.72.014113.

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Abstract

The high-pressure behavior of the Chevrel phase SnMo6S8 was investigated by angular dispersive synchrotron powder diffraction. The experiments were accompanied by first principles calculations at the density functional theory level. The fit of a Birch-Murnaghan equation-of-state gave the volume at zero pressure V-0=277(1) A(3), the bulk modulus at zero pressure B-0=84(3) GPa, and the pressure derivative of the bulk modulus B'=3.0(4) for the experimental data and V-0=281.6(3) A(3), B-0=76(1) GPa, and B'=4.7(1) for the calculated data. The analysis of the bond distances and the bond population reveals the formation of new bonds and changes of the bond characteristics in the structure under pressure. The compression mechanism is analysed by means of the distortion of the Mo6S8 cluster and the rotation of the cluster with respect to the unit cell edges.

Document Type: Article
Keywords: rechargeable mg batteries powder diffraction electronic-structure single-crystal temperature molybdenum eumo6s8 pbmo6s8 superconductivity chalcogenides
Research affiliation: Kiel University
DOI etc.: 01411310.1103/PhysRevB.72.014113
ISSN: 1098-0121
Date Deposited: 18 Jan 2012 05:29
Last Modified: 08 Oct 2012 10:26
URI: http://eprints.uni-kiel.de/id/eprint/16052

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