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DOE OSTI · 1291634

Materials Data on Ba2SrI6 by Materials Project

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Abstract

Ba2SrI6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are three shorter (3.52 Å) and six longer (3.79 Å) Ba–I bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are six shorter (3.44 Å) and three longer (3.72 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBa2Sr2 tetrahedra.

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36 MATERIALS SCIENCEBa-I-SrBa2SrI6crystal structure

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2020-07-22. Materials Data on Ba2SrI6 by Materials Project. https://doi.org/10.17188/1291634

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