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DOE OSTI · 1716073

Materials Data on CsInI3 by Materials Project

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Abstract

CsInI3 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight InI6 octahedra. All Cs–I bond lengths are 4.41 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.24 Å. In the second In2+ site, In2+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.99 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two In2+ atoms.

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36 MATERIALS SCIENCEcrystal structureCs-I-InCsInI3

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2020-05-03. Materials Data on CsInI3 by Materials Project. https://doi.org/10.17188/1716073

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