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DOE OSTI · 1282887

Materials Data on LiBH4 by Materials Project

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Abstract

LiBH4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two LiBH4 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 12-coordinate geometry to four H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 2.08–2.12 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.22 Å. 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 Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 2-coordinate geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.

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36 MATERIALS SCIENCEB-H-Licrystal structureLiBH4

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2017-03-05. Materials Data on LiBH4 by Materials Project. https://doi.org/10.17188/1282887

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36 MATERIALS SCIENCE↗