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DOE OSTI · 1307852

Materials Data on LiAs by Materials Project

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Abstract

LiAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six As1- atoms to form a mixture of distorted edge and corner-sharing LiAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are a spread of Li–As bond distances ranging from 2.67–2.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Li–As bond distances ranging from 2.67–2.94 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent As1- atoms.

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36 MATERIALS SCIENCEAs-Licrystal structureLiAs

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2020-07-17. Materials Data on LiAs by Materials Project. https://doi.org/10.17188/1307852

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