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DOE OSTI · 1204146

Materials Data on TlBiSe2 by Materials Project

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Abstract

TlBiSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Se2- atoms to form TlSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent TlSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Se bond lengths are 3.30 Å. Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent TlSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Bi–Se bond lengths are 2.99 Å. Se2- is bonded to three equivalent Tl1+ and three equivalent Bi3+ atoms to form a mixture of corner and edge-sharing SeTl3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEBi-Se-Tlcrystal structureTlBiSe2

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2020-07-16. Materials Data on TlBiSe2 by Materials Project. https://doi.org/10.17188/1204146

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36 MATERIALS SCIENCE↗