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DOE OSTI · 1693064

Materials Data on Li3As by Materials Project

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Abstract

Li3As crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent As3- atoms to form face-sharing LiAs6 octahedra. All Li–As bond lengths are 3.08 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Li–As bond lengths are 2.58 Å. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and four equivalent As3- atoms. The Li–Li bond length is 2.46 Å. There are a spread of Li–As bond distances ranging from 2.57–2.91 Å. As3- is bonded in a 12-coordinate geometry to twelve Li1+ atoms.

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36 MATERIALS SCIENCEAs-Licrystal structureLi3As

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2020-05-03. Materials Data on Li3As by Materials Project. https://doi.org/10.17188/1693064

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