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DOE OSTI · 1289263

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 to seven I1- atoms to form BaI7 pentagonal bipyramids that share corners with four equivalent YI6 octahedra, edges with two equivalent YI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 3–37°. There are a spread of Ba–I bond distances ranging from 3.42–3.68 Å. Y3+ is bonded to six I1- atoms to form YI6 octahedra that share corners with two equivalent YI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Y–I bond distances ranging from 2.98–3.08 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms.

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36 MATERIALS SCIENCEBa-I-YBaYI5crystal structure

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2020-04-30. Materials Data on BaYI5 by Materials Project. https://doi.org/10.17188/1289263

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