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DOE OSTI · 1289417

Materials Data on Ba2SrI6 by Materials Project

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Abstract

Ba2SrI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.42–3.96 Å. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.51 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms.

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36 MATERIALS SCIENCEBa-I-SrBa2SrI6crystal structure

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2020-05-02. Materials Data on Ba2SrI6 by Materials Project. https://doi.org/10.17188/1289417

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DOE OSTI2026

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