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DOE OSTI · 1718369

Materials Data on LiAlH4 by Materials Project

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Abstract

LiAlH4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two LiAlH4 sheets oriented in the (0, 1, 0) direction. Li1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Li–H bond distances ranging from 2.02–2.10 Å. Al3+ is bonded in a tetrahedral geometry to four H1- atoms. All Al–H bond lengths are 1.65 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom.

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36 MATERIALS SCIENCEAl-H-Licrystal structureLiAlH4

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2020-05-03. Materials Data on LiAlH4 by Materials Project. https://doi.org/10.17188/1718369

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