Materials Data on Ba3Y2Br12 by Materials Project

Abstract

Ba3Y2Br12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Br1- atoms to form distorted edge-sharing BaBr8 hexagonal bipyramids. There are a spread of Ba–Br bond distances ranging from 3.28–3.68 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.41 Å. Y3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.79–3.38 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded in a trigonal non-coplanar 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 distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom.