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DOE OSTI · 1290278

Materials Data on BaSr2I6 by Materials Project

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Abstract

BaSr2I6 is Molybdenite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent SrI6 pentagonal pyramids and edges with four equivalent SrI6 pentagonal pyramids. There are a spread of Ba–I bond distances ranging from 3.41–3.49 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent BaI6 octahedra, corners with two equivalent SrI6 pentagonal pyramids, edges with two equivalent BaI6 octahedra, and edges with two equivalent SrI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–76°. There are a spread of Sr–I bond distances ranging from 3.32–3.39 Å. There are three 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 3-coordinate geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms.

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36 MATERIALS SCIENCEBa-I-SrBaSr2I6crystal structure

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2020-04-30. Materials Data on BaSr2I6 by Materials Project. https://doi.org/10.17188/1290278

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