Materials Data on Ba2YBr7 by Materials Project

Abstract

Ba2YBr7 crystallizes in the orthorhombic Pnma 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 corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.10–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.07–3.38 Å. Y3+ is bonded to six Br1- atoms to form distorted YBr6 pentagonal pyramids that share corners with four BaBr7 pentagonal bipyramids and edges with four BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.80–2.88 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar 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.