Calorimetric, optical and electron microscopy studies of Co3B7O13Cl ferroic boracite

Castellanos-Guzmán, A. G.; Czank, M.; Kumar, Arun; Tiwari, Vaibhav; Wadhawan, V. K.

doi:10.1080/00150190108008501

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2007

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“…Deep-purple coloured crystals of Co-Cl were grown by a chemical vapour transport method (Schmid 1965) and characterized by optical microscopy, thermo-analysis and electron microscopy (Castellanos-Guzman et al 2000, 2001, Mendoza-Alvarez et al 1985.…”

Section: Methodsmentioning

confidence: 99%

Correlation between composition and structure in boracites

Knorr

Peters

Winkler

et al. 2007

J. Phys.: Condens. Matter

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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.

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Section: Methodsmentioning

confidence: 99%