Materials Data on Ba4Cu3BrO6 by Materials Project

Abstract

Ba4Cu3O6Br crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- and two equivalent Br1- atoms to form a mixture of corner and face-sharing BaBr2O6 hexagonal bipyramids. All Ba–O bond lengths are 2.83 Å. Both Ba–Br bond lengths are 3.46 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Br1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.