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DOE OSTI · 1290455

Materials Data on BaYI5 by Materials Project

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Abstract

BaYI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten I1- atoms. There are a spread of Ba–I bond distances ranging from 3.62–4.01 Å. Y3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Y–I bond distances ranging from 3.14–3.43 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second I1- site, I1- is bonded to three equivalent 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 in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.

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36 MATERIALS SCIENCEBa-I-YBaYI5crystal structure

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2020-05-02. Materials Data on BaYI5 by Materials Project. https://doi.org/10.17188/1290455

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