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DOE OSTI · 1201600

Materials Data on CsSnI3 by Materials Project

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Abstract

CsSnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.98–4.33 Å. Sn2+ is bonded to six I1- atoms to form edge-sharing SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.04–3.45 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Sn2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Sn2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sn2+ atoms.

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36 MATERIALS SCIENCEcrystal structureCs-I-SnCsSnI3

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2020-07-20. Materials Data on CsSnI3 by Materials Project. https://doi.org/10.17188/1201600

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