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DOE OSTI · 1191382

Materials Data on LiYSe2 by Materials Project

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Abstract

LiYSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.85 Å. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Y–Se bond lengths are 2.87 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Y3+ atoms to form a mixture of edge and corner-sharing SeLi3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureLi-Se-YLiYSe2

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2020-05-03. Materials Data on LiYSe2 by Materials Project. https://doi.org/10.17188/1191382

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