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DOE OSTI · 1699135

Materials Data on LiAsSe2 by Materials Project

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Abstract

LiAsSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–Se bond distances ranging from 2.73–2.95 Å. As3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.81 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and three equivalent As3+ atoms to form a mixture of distorted edge and corner-sharing SeLi2As3 square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and one As3+ atom to form a mixture of edge and corner-sharing SeLi4As square pyramids.

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36 MATERIALS SCIENCEAs-Li-Secrystal structureLiAsSe2

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2020-05-03. Materials Data on LiAsSe2 by Materials Project. https://doi.org/10.17188/1699135

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