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DOE OSTI · 1689590

Materials Data on TlSnI3 by Materials Project

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Abstract

TlSnI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.04 Å. Sn2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SnI6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (3.21 Å) and four longer (3.22 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Tl1+ and two equivalent Sn2+ atoms. In the second I1- site, I1- is bonded to two equivalent Tl1+ and two equivalent Sn2+ atoms to form distorted corner-sharing ITl2Sn2 tetrahedra.

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36 MATERIALS SCIENCEcrystal structureI-Sn-TlTlSnI3

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2020-05-09. Materials Data on TlSnI3 by Materials Project. https://doi.org/10.17188/1689590

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