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DOE OSTI · 1717634

Materials Data on LiYbS2 by Materials Project

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Abstract

LiYbS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–S bond lengths are 2.68 Å. Yb3+ is bonded to six equivalent S2- atoms to form YbS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Yb–S bond lengths are 2.78 Å. S2- is bonded to three equivalent Li1+ and three equivalent Yb3+ atoms to form a mixture of corner and edge-sharing SLi3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureLi-S-YbLiYbS2

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2020-05-03. Materials Data on LiYbS2 by Materials Project. https://doi.org/10.17188/1717634

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