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DOE OSTI · 1290348

Materials Data on BaSrI4 by Materials Project

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Abstract

BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.01 Å. Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Sr–I bond distances ranging from 3.21–3.42 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids.

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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/10.17188/1290348

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