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DOE OSTI · 1688205

Materials Data on Cs3InI6 by Materials Project

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Abstract

(Cs)2CsInI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsInI6 framework. In the CsInI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent InI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.62 Å. In3+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.95 Å. I1- is bonded in a linear geometry to one Cs1+ and one In3+ atom.

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36 MATERIALS SCIENCEcrystal structureCs-I-InCs3InI6

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2020-05-01. Materials Data on Cs3InI6 by Materials Project. https://doi.org/10.17188/1688205

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DOE OSTI2026

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