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DOE OSTI · 1717974

Materials Data on Tl4SnI6 by Materials Project

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Abstract

Tl4SnI6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Tl–I bond distances ranging from 3.42–3.91 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–3.99 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are two shorter (3.20 Å) and four longer (3.24 Å) Sn–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Sn2+ atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Sn2+ atoms.

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36 MATERIALS SCIENCEcrystal structureI-Sn-TlTl4SnI6

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2020-05-02. Materials Data on Tl4SnI6 by Materials Project. https://doi.org/10.17188/1717974

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