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DOE OSTI · 1200044

Materials Data on LiBeH3 by Materials Project

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Abstract

LiBeH3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Li–H bond distances ranging from 1.95–2.16 Å. Be2+ is bonded to six H1- atoms to form corner-sharing BeH6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Be–H bond distances ranging from 1.60–1.62 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Be2+ atoms. In the second H1- site, H1- is bonded to three equivalent Li1+ and two equivalent Be2+ atoms to form a mixture of distorted edge and corner-sharing HLi3Be2 trigonal bipyramids.

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36 MATERIALS SCIENCEBe-H-Licrystal structureLiBeH3

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2020-05-03. Materials Data on LiBeH3 by Materials Project. https://doi.org/10.17188/1200044

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