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DOE OSTI · 1298398

Materials Data on Ba2YBr7 by Materials Project

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Abstract

Ba2YBr7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ba–Br bond distances ranging from 3.13–3.48 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share a cornercorner with one YBr6 octahedra, corners with two equivalent BaBr7 pentagonal bipyramids, an edgeedge with one YBr6 octahedra, an edgeedge with one BaBr7 pentagonal bipyramid, a faceface with one YBr6 octahedra, and a faceface with one BaBr7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 28°. There are a spread of Ba–Br bond distances ranging from 3.19–3.44 Å. Y3+ is bonded to six Br1- atoms to form YBr6 octahedra that share corners with two BaBr7 pentagonal bipyramids, edges with two BaBr7 pentagonal bipyramids, and faces with two BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.81–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Y3+ atom.

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36 MATERIALS SCIENCEBa-Br-YBa2YBr7crystal structure

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2020-05-02. Materials Data on Ba2YBr7 by Materials Project. https://doi.org/10.17188/1298398

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