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DOE OSTI · 1655317

Materials Data on Ca(BH4)2 by Materials Project

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Abstract

Ca(BH4)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight hydrogen molecules and two CaB2H6 ribbons oriented in the (0, 0, 1) direction. In each CaB2H6 ribbon, Ca2+ is bonded in a 8-coordinate geometry to two equivalent B3- and six H+0.50+ atoms. Both Ca–B bond lengths are 2.78 Å. There are a spread of Ca–H bond distances ranging from 2.37–2.58 Å. B3- is bonded in a trigonal planar geometry to one Ca2+ and three H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.23 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.

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36 MATERIALS SCIENCEB-Ca-HCa(BH4)2crystal structure

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2019-01-11. Materials Data on Ca(BH4)2 by Materials Project. https://doi.org/10.17188/1655317

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