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DOE OSTI · 1689375

Materials Data on YbCuSe2 by Materials Project

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Abstract

YbCuSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with twelve equivalent CuSe6 octahedra, edges with six equivalent YbSe6 octahedra, and faces with two equivalent CuSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Yb–Se bond lengths are 2.91 Å. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share corners with twelve equivalent YbSe6 octahedra, edges with six equivalent CuSe6 octahedra, and faces with two equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cu–Se bond lengths are 2.63 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Yb3+ and three equivalent Cu1+ atoms.

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36 MATERIALS SCIENCEcrystal structureCu-Se-YbYbCuSe2

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2020-05-02. Materials Data on YbCuSe2 by Materials Project. https://doi.org/10.17188/1689375

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