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DOE OSTI · 1300727

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. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.38–4.09 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.79 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sr–I bond distances ranging from 3.23–3.43 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Sr–I bond distances ranging from 3.23–3.74 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the fourth I1- site, I1- is bonded to two Ba2+ and two equivalent Sr2+ atoms to form distorted edge-sharing IBa2Sr2 tetrahedra. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one Sr2+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Sr2+ atom.

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36 MATERIALS SCIENCEBa-I-SrBaSrI4crystal structure

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2020-05-29. Materials Data on BaSrI4 by Materials Project. https://doi.org/10.17188/1300727

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36 MATERIALS SCIENCE↗