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DOE OSTI · 1718260

Materials Data on SrCa2I6 by Materials Project

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Abstract

SrCa2I6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.35–3.87 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 3.13–3.25 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms.

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36 MATERIALS SCIENCECa-I-Srcrystal structureSrCa2I6

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2020-05-03. Materials Data on SrCa2I6 by Materials Project. https://doi.org/10.17188/1718260

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