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DOE OSTI · 1710119

Materials Data on YTlSe2 by Materials Project

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Abstract

YTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent YSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Y–Se bond lengths are 2.90 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent YSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–Se bond lengths are 3.35 Å. Se2- is bonded to three equivalent Y3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeY3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureSe-Tl-YYTlSe2

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2020-05-09. Materials Data on YTlSe2 by Materials Project. https://doi.org/10.17188/1710119

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