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DOE OSTI · 1722613

Materials Data on Ca(BH2)2 by Materials Project

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Abstract

Ca(BH2)2 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of four Ca(BH2)2 ribbons oriented in the (0, 1, 1) direction. Ca2+ is bonded in a square co-planar geometry to four H1+ atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Ca–H bond lengths. B3- is bonded in a distorted water-like geometry to two H1+ atoms. Both B–H bond lengths are 1.23 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to one Ca2+ and one B3- atom.

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36 MATERIALS SCIENCEB-Ca-HCa(BH2)2crystal structure

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2019-01-12. Materials Data on Ca(BH2)2 by Materials Project. https://doi.org/10.17188/1722613

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