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DOE OSTI · 1676131

Materials Data on Ca(BH4)2 by Materials Project

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Abstract

Ca(BH4)2 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H+0.50+ atoms. There are a spread of Ca–H bond distances ranging from 2.29–2.49 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one Ca2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Ca2+ and one B3- atom.

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

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2020-05-03. Materials Data on Ca(BH4)2 by Materials Project. https://doi.org/10.17188/1676131

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