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DOE OSTI · 1692843

Materials Data on BaSr2I6 by Materials Project

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Abstract

BaSr2I6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with four equivalent SrI6 octahedra, edges with two equivalent SrI6 octahedra, and edges with two equivalent BaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Ba–I bond distances ranging from 3.41–3.65 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with six equivalent SrI6 octahedra, corners with two equivalent BaI6 pentagonal pyramids, an edgeedge with one SrI6 octahedra, and an edgeedge with one BaI6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Sr–I bond distances ranging from 3.20–3.37 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Sr2+ atoms.

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36 MATERIALS SCIENCEBa-I-SrBaSr2I6crystal structure

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2020-05-01. Materials Data on BaSr2I6 by Materials Project. https://doi.org/10.17188/1692843

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