Correlation between composition and structure in boracites

Knorr, K., Peters, L., Winkler, B., Milman, V. and Castellanos-Guzman, A. G. (2007) Correlation between composition and structure in boracites Journal of Physics-Condensed Matter, 19 (27). DOI 27520710.1088/0953-8984/19/27/275207.

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In a combined x-ray diffraction and density functional theory based study the bonding properties of several halogenide boracites have been investigated. We show that DFT calculations reliably reproduce the small spontaneous deformations of non-cubic boracites and that they therefore can be used to predict pressure-induced structural changes. Specifically, we predict the compressibility and the pressure-induced deformation of Mg-Cl boracite. Earlier findings concerning an unusual bond length in Co-Cl boracite are challenged. The arrangement of the halogenide ions and metal cations along chains running through the structure is rationalized in terms of electronegativity differences. We also show that the substitution of the halogenide or metal ions has no significant effect on the B-O bonds.

Document Type: Article
Keywords: crystal-structure orthorhombic boracite structure refinement phase-transition single-crystal
Research affiliation: Kiel University
DOI etc.: 27520710.1088/0953-8984/19/27/275207
ISSN: 0953-8984
Date Deposited: 12 Jan 2012 05:24
Last Modified: 08 Oct 2012 10:20

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