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DOE OSTI · 1299762

Materials Data on BaLaBr5 by Materials Project

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Abstract

BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded to seven Br1- atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.17–3.53 Å. La3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of La–Br bond distances ranging from 3.08–3.18 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom.

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36 MATERIALS SCIENCEBa-Br-LaBaLaBr5crystal structure

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2020-05-03. Materials Data on BaLaBr5 by Materials Project. https://doi.org/10.17188/1299762

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