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DOE OSTI · 1266045

Materials Data on Cs3Cr2I9 by Materials Project

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Abstract

Cs3Cr2I9 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Cs–I bond distances ranging from 4.06–4.44 Å. Cr3+ is bonded to six I1- atoms to form face-sharing CrI6 octahedra. There are three shorter (2.70 Å) and three longer (2.81 Å) Cr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Cr3+ atom. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Cr3+ atoms.

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36 MATERIALS SCIENCECr-Cs-Icrystal structureCs3Cr2I9

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2020-05-02. Materials Data on Cs3Cr2I9 by Materials Project. https://doi.org/10.17188/1266045

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