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DOE OSTI · 1754508

Materials Data on Tl9SnTe6 by Materials Project

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Abstract

Tl9SnTe6 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 Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.72 Å. In the second Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (3.45 Å) and four longer (3.52 Å) Tl–Te bond lengths. Sn3+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with six equivalent TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. There are two shorter (3.18 Å) and four longer (3.26 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sn3+ atom. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sn3+ atom.

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36 MATERIALS SCIENCEcrystal structureSn-Te-TlTl9SnTe6

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2020-05-02. Materials Data on Tl9SnTe6 by Materials Project. https://doi.org/10.17188/1754508

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