Materials Data on BaYBr5 by Materials Project

Abstract

BaYBr5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.39–3.73 Å. Y3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.90–3.16 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Br1- site, Br1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing BrBa3Y tetrahedra. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.