Materials Data on Ba4Cu3PbO9 by Materials Project

Abstract

Ba4Cu3PbO9 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. All Ba–O bond lengths are 2.90 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.05 Å) Cu–O bond length. Pb4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pb–O bond lengths are 2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu2+ atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa4Cu2 octahedra, edges with four equivalent OBa4CuPb octahedra, and faces with four equivalent OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Cu2+, and one Pb4+ atom to form a mixture of distorted edge, face, and corner-sharing OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 0–66°.