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DOE OSTI · 1282986

Materials Data on Tl9SbSe6 by Materials Project

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Abstract

Tl9SbSe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.75 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.40 Å) and two longer (3.78 Å) Tl–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (2.94 Å) and four longer (2.97 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

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36 MATERIALS SCIENCEcrystal structureSb-Se-TlTl9SbSe6

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2020-05-02. Materials Data on Tl9SbSe6 by Materials Project. https://doi.org/10.17188/1282986

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