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DOE OSTI · 1704695

Materials Data on LiBeH3 by Materials Project

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Abstract

LiBeH3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 1.84–2.19 Å. Be2+ is bonded to four H1- atoms to form corner-sharing BeH4 tetrahedra. There are a spread of Be–H bond distances ranging from 1.40–1.46 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a T-shaped geometry to two equivalent Li1+ and one Be2+ atom. In the second H1- site, H1- is bonded in a 4-coordinate geometry to three equivalent Li1+ and one Be2+ atom. In the third H1- site, H1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Be2+ atoms.

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36 MATERIALS SCIENCEBe-H-Licrystal structureLiBeH3

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2020-04-29. Materials Data on LiBeH3 by Materials Project. https://doi.org/10.17188/1704695

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