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DOE OSTI · 1274327

Materials Data on TlSn2Br5 by Materials Project

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Abstract

TlSn2Br5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are eight shorter (3.61 Å) and two longer (3.72 Å) Tl–Br bond lengths. Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.79 Å) and two longer (3.12 Å) Sn–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent Tl1+ and four equivalent Sn2+ atoms to form distorted corner-sharing BrTl2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.

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36 MATERIALS SCIENCEBr-Sn-Tlcrystal structureTlSn2Br5

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2020-07-14. Materials Data on TlSn2Br5 by Materials Project. https://doi.org/10.17188/1274327

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