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DOE OSTI · 1654549

Materials Data on CsSrI3 by Materials Project

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Abstract

CsSrI3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.87–4.21 Å. Sr2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (3.29 Å) and four longer (3.33 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Sr2+ atoms.

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36 MATERIALS SCIENCEcrystal structureCs-I-SrCsSrI3

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2020-05-09. Materials Data on CsSrI3 by Materials Project. https://doi.org/10.17188/1654549

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