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DOE OSTI · 1304270

Materials Data on Ba2YI7 by Materials Project

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Abstract

Ba2YI7 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 3.55–3.86 Å. In the second 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 3.56–3.86 Å. Y3+ is bonded in a distorted pentagonal bipyramidal geometry to seven I1- atoms. There are a spread of Y–I bond distances ranging from 3.09–3.24 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the third I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of corner and edge-sharing IBa3Y tetrahedra. In the fourth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of corner and edge-sharing IBa3Y tetrahedra. In the sixth I1- site, I1- is bonded to three Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing IBa3Y tetrahedra. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.

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36 MATERIALS SCIENCEBa-I-YBa2YI7crystal structure

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2020-04-29. Materials Data on Ba2YI7 by Materials Project. https://doi.org/10.17188/1304270

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