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DOE OSTI · 1317356

Materials Data on RbCaI3 by Materials Project

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Abstract

RbCaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.84–4.32 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.07–3.21 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Rb1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Ca2+ atom.

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36 MATERIALS SCIENCECa-I-Rbcrystal structureRbCaI3

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2020-07-15. Materials Data on RbCaI3 by Materials Project. https://doi.org/10.17188/1317356

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