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DOE OSTI · 1719922

Materials Data on CsBaI3 by Materials Project

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Abstract

CsBaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 4.05–4.40 Å. Ba2+ is bonded to six I1- atoms to form edge-sharing BaI6 octahedra. There are a spread of Ba–I bond distances ranging from 3.37–3.51 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Ba2+ atoms. In the third I1- site, I1- is bonded to four equivalent Cs1+ and one Ba2+ atom to form a mixture of distorted corner and edge-sharing ICs4Ba square pyramids.

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36 MATERIALS SCIENCEBa-Cs-Icrystal structureCsBaI3

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2020-05-09. Materials Data on CsBaI3 by Materials Project. https://doi.org/10.17188/1719922

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