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DOE OSTI · 1289307

Materials Data on BaSr2I6 by Materials Project

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Abstract

BaSr2I6 is Rutile-derived structured and crystallizes in the tetragonal P4_2/mnm 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 SrI6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (3.46 Å) and four longer (3.47 Å) Ba–I bond lengths. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sr–I bond distances ranging from 3.31–3.33 Å. There are two 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.

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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/10.17188/1289307

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