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DOE OSTI · 1304457

Materials Data on BaYBr5 by Materials Project

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Abstract

BaYBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.85 Å. Y3+ is bonded to six Br1- atoms to form distorted edge-sharing YBr6 octahedra. There are a spread of Y–Br bond distances ranging from 2.71–2.97 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Y3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.

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36 MATERIALS SCIENCEBa-Br-YBaYBr5crystal structure

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2020-04-30. Materials Data on BaYBr5 by Materials Project. https://doi.org/10.17188/1304457

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