Ba4Cu3O6Br crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and two equivalent Br(1) atoms to form a mixture of face and corner-sharing BaBr2O6 hexagonal bipyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(1) atoms.
Ba4Cu3O6Br crystallizes in the cubic Im-3m space group. Ba(1) is bonded to six equivalent O(1) and two equivalent Br(1) atoms to form a mixture of face and corner-sharing BaBr2O6 hexagonal bipyramids. All Ba(1)-O(1) bond lengths are 2.83 Å. Both Ba(1)-Br(1) bond lengths are 3.46 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 2.00 Å. O(1) is bonded to four equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of face and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. Br(1) is bonded in a body-centered cubic geometry to eight equivalent Ba(1) atoms.