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DOE OSTI · 1288534

Materials Data on BaSrI4 by Materials Project

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Abstract

BaSrI4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ba–I bond distances ranging from 3.44–3.84 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are four shorter (3.30 Å) and two longer (3.35 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms.

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36 MATERIALS SCIENCEBa-I-SrBaSrI4crystal structure

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2020-05-02. Materials Data on BaSrI4 by Materials Project. https://doi.org/10.17188/1288534

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