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DOE OSTI · 1187499

Materials Data on KYbSe2 by Materials Project

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Abstract

KYbSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded to six equivalent Se2- atoms to form KSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent KSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All K–Se bond lengths are 3.35 Å. Yb3+ is bonded to six equivalent Se2- atoms to form YbSe6 octahedra that share corners with six equivalent KSe6 octahedra, edges with six equivalent KSe6 octahedra, and edges with six equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Yb–Se bond lengths are 2.94 Å. Se2- is bonded to three equivalent K1+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing SeK3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureK-Se-YbKYbSe2

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2020-07-16. Materials Data on KYbSe2 by Materials Project. https://doi.org/10.17188/1187499

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