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DOE OSTI · 1274970

Materials Data on HoTlSe2 by Materials Project

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Abstract

HoTlSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent TlSe6 octahedra, edges with six equivalent HoSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Ho–Se bond lengths are 2.88 Å. Tl1+ is bonded to six equivalent Se2- atoms to form distorted TlSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with six equivalent HoSe6 octahedra, and edges with six equivalent TlSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Tl–Se bond lengths are 3.34 Å. Se2- is bonded to three equivalent Ho3+ and three equivalent Tl1+ atoms to form a mixture of corner and edge-sharing SeHo3Tl3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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36 MATERIALS SCIENCEcrystal structureHo-Se-TlHoTlSe2

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2020-07-16. Materials Data on HoTlSe2 by Materials Project. https://doi.org/10.17188/1274970

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