Materials Data on Cu6PbO8 by Materials Project

Abstract

Cu6PbO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, 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 CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are four shorter (2.15 Å) and two longer (2.24 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent PbO6 octahedra and edges with ten CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.06 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent PbO6 octahedra and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.03 Å) and two longer (2.14 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six equivalent CuO6 octahedra and edges with ten CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are four shorter (2.27 Å) and two longer (2.32 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cu2+ atoms to form OCu5 square pyramids that share corners with nine OCu4Pb square pyramids, edges with four equivalent OCu5Pb octahedra, and edges with four equivalent OCu4Pb square pyramids. In the second O2- site, O2- is bonded to five Cu2+ and one Pb4+ atom to form OCu5Pb octahedra that share corners with six equivalent OCu5Pb octahedra and edges with twelve OCu4Pb square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Cu2+ and one Pb4+ atom to form OCu4Pb square pyramids that share corners with nine OCu4Pb square pyramids, edges with four equivalent OCu5Pb octahedra, and edges with four OCu4Pb square pyramids.