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DOE OSTI · 1186716

Materials Data on LiTiTe2 by Materials Project

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Abstract

LiTiTe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Te2- atoms to form LiTe6 octahedra that share corners with twelve equivalent TiTe6 octahedra, edges with six equivalent LiTe6 octahedra, and faces with two equivalent TiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Te bond lengths are 2.92 Å. Ti3+ is bonded to six equivalent Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent LiTe6 octahedra, edges with six equivalent TiTe6 octahedra, and faces with two equivalent LiTe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–Te bond lengths are 2.83 Å. Te2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing TeLi3Ti3 pentagonal pyramids.

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36 MATERIALS SCIENCEcrystal structureLi-Te-TiLiTiTe2

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2020-07-14. Materials Data on LiTiTe2 by Materials Project. https://doi.org/10.17188/1186716

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