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DOE OSTI · 1187231

Materials Data on LiInSe2 by Materials Project

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Abstract

LiInSe2 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 InSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Li–Se bond lengths are 2.83 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with six equivalent LiSe6 octahedra, and edges with six equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All In–Se bond lengths are 2.79 Å. Se2- is bonded to three equivalent Li1+ and three equivalent In3+ atoms to form a mixture of corner and edge-sharing SeLi3In3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureIn-Li-SeLiInSe2

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2020-07-15. Materials Data on LiInSe2 by Materials Project. https://doi.org/10.17188/1187231

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