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DOE OSTI · 1288616

Materials Data on BaSrI4 by Materials Project

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Abstract

BaSrI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ba–I bond distances ranging from 3.44–3.49 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Sr–I bond distances ranging from 3.30–3.35 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms. 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 two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Sr2+ atom.

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36 MATERIALS SCIENCEBa-I-SrBaSrI4crystal structure

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2020-07-15. Materials Data on BaSrI4 by Materials Project. https://doi.org/10.17188/1288616

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