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DOE OSTI · 1666727

Materials Data on YSbTe3 by Materials Project

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Abstract

YSbTe3 is Calaverite-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three YSbTe3 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded to six Te2- atoms to form YTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent YTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.01 Å) and three longer (3.18 Å) Y–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent YTe6 octahedra, edges with three equivalent YTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (3.00 Å) and three longer (3.29 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Y3+ and three equivalent Sb3+ atoms to form distorted edge-sharing TeY3Sb3 octahedra.

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36 MATERIALS SCIENCEcrystal structureSb-Te-YYSbTe3

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2019-01-12. Materials Data on YSbTe3 by Materials Project. https://doi.org/10.17188/1666727

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36 MATERIALS SCIENCE↗