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DOE OSTI · 1273032

Materials Data on LiZrSe2 by Materials Project

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Abstract

LiZrSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent ZrSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li–Se bond lengths are 2.72 Å. Zr3+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent ZrSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Zr3+ atoms to form a mixture of distorted edge and corner-sharing SeLi3Zr3 pentagonal pyramids.

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36 MATERIALS SCIENCEcrystal structureLi-Se-ZrLiZrSe2

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2020-07-15. Materials Data on LiZrSe2 by Materials Project. https://doi.org/10.17188/1273032

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