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DOE OSTI · 1300975

Materials Data on BaLa2Br8 by Materials Project

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Abstract

BaLa2Br8 crystallizes in the monoclinic P2/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 3.25–3.51 Å. La3+ is bonded to six Br1- atoms to form distorted edge-sharing LaBr6 octahedra. There are a spread of La–Br bond distances ranging from 2.81–3.07 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent La3+ atoms.

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36 MATERIALS SCIENCEBa-Br-LaBaLa2Br8crystal structure

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2020-04-30. Materials Data on BaLa2Br8 by Materials Project. https://doi.org/10.17188/1300975

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