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DOE OSTI · 1744258

Materials Data on CsCaI3 by Materials Project

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Abstract

CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma 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 3.87–4.26 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-Cs-Icrystal structureCsCaI3

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2020-04-30. Materials Data on CsCaI3 by Materials Project. https://doi.org/10.17188/1744258

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