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DOE OSTI · 1713339

Materials Data on TlSn2I5 by Materials Project

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Abstract

TlSn2I5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are eight shorter (3.79 Å) and two longer (3.95 Å) Tl–I bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four I1- atoms. There are two shorter (3.06 Å) and two longer (3.31 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form distorted corner-sharing ITl2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one Sn2+ atom.

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36 MATERIALS SCIENCEcrystal structureI-Sn-TlTlSn2I5

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2020-05-02. Materials Data on TlSn2I5 by Materials Project. https://doi.org/10.17188/1713339

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