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DOE OSTI · 1289408

Materials Data on BaSrI4 by Materials Project

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Abstract

BaSrI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with five equivalent SrI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 39–68°. There are a spread of Ba–I bond distances ranging from 3.30–3.79 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with five equivalent BaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Sr–I bond distances ranging from 3.16–3.58 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted corner-sharing IBa2Sr2 tetrahedra. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to one 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/10.17188/1289408

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