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DOE OSTI · 1679441

Materials Data on Li(BH)6 by Materials Project

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Abstract

Li(BH)6 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Li(BH)6 clusters. Li is bonded in a distorted octahedral geometry to six H atoms. There are three shorter (2.09 Å) and three longer (2.24 Å) Li–H bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.21 Å. In the second B site, B is bonded in a single-bond geometry to one H atom. The B–H bond length is 1.20 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to one Li and one B atom. In the second H site, H is bonded in a water-like geometry to one Li and one B atom.

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36 MATERIALS SCIENCEB-H-Licrystal structureLi(BH)6

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2020-05-02. Materials Data on Li(BH)6 by Materials Project. https://doi.org/10.17188/1679441

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36 MATERIALS SCIENCE↗