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DOE OSTI · 1754645

Materials Data on LiAsSe2 by Materials Project

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Abstract

LiAsSe2 crystallizes in the monoclinic Cc 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 5–7°. There are a spread of Li–Se bond distances ranging from 2.77–2.98 Å. As3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–3.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four equivalent As3+ atoms. 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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2020-05-09. Materials Data on LiAsSe2 by Materials Project. https://doi.org/10.17188/1754645

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