Materials Data on Ba2YBr7 by Materials Project

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 in a 5-coordinate geometry to five Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.07–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.13–3.55 Å. Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.87 Å. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to one 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 water-like geometry to one Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a water-like geometry to one Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a bent 150 degrees geometry to two Ba2+ atoms.