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DOE OSTI · 1266743

Materials Data on Cs3B12H12Br by Materials Project

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Abstract

Cs3B12H12Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to ten H+0.83+ and two equivalent Br1- atoms to form a mixture of distorted corner and face-sharing CsH10Br2 cuboctahedra. There are a spread of Cs–H bond distances ranging from 3.17–3.46 Å. Both Cs–Br bond lengths are 3.66 Å. There are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.20 Å. In the second B1- site, B1- is bonded in a single-bond geometry to one H+0.83+ atom. The B–H bond length is 1.21 Å. There are two inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B1- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to three equivalent Cs1+ and one B1- atom. Br1- is bonded to six equivalent Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEB-Br-Cs-Hcrystal structureCs3B12H12Br

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2020-07-20. Materials Data on Cs3B12H12Br by Materials Project. https://doi.org/10.17188/1266743

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36 MATERIALS SCIENCE↗