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DOE OSTI · 1746667

Materials Data on Mn(BH4)2 by Materials Project

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Abstract

Mn(BH4)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional and consists of two Mn(BH4)2 frameworks. Mn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mn–H bond distances ranging from 2.04–2.22 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Mn2+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Mncrystal structureMn(BH4)2

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2020-05-02. Materials Data on Mn(BH4)2 by Materials Project. https://doi.org/10.17188/1746667

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36 MATERIALS SCIENCE↗