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DOE OSTI · 1204621

Materials Data on LiBH4 by Materials Project

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Abstract

LiBH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.98–2.14 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.22 Å) and one 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 1-coordinate geometry to one Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Licrystal structureLiBH4

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2020-07-16. Materials Data on LiBH4 by Materials Project. https://doi.org/10.17188/1204621

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36 MATERIALS SCIENCE↗