Materials Data on Cu6PbO8 by Materials Project

Abstract

Cu6PbO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with eight equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Cu–O bond lengths are 2.16 Å. Pb4+ is bonded to six equivalent O2- atoms to form PbO6 octahedra that share edges with twelve equivalent CuO6 octahedra. All Pb–O bond lengths are 2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Cu2+ atoms to form OCu6 octahedra that share corners with six equivalent OCu6 octahedra and edges with twelve equivalent OCu4Pb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Cu2+ and one Pb4+ atom to form OCu4Pb square pyramids that share corners with nine equivalent OCu4Pb square pyramids, edges with four equivalent OCu6 octahedra, and edges with four equivalent OCu4Pb square pyramids.