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DOE OSTI · 1298491

Materials Data on Ba2SrI6 by Materials Project

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Abstract

Ba2SrI6 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 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.99 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are a spread of Sr–I bond distances ranging from 3.18–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.

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36 MATERIALS SCIENCEBa-I-SrBa2SrI6crystal structure

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2020-04-29. Materials Data on Ba2SrI6 by Materials Project. https://doi.org/10.17188/1298491

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