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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu6PbO8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2PbO2 by Materials Project

PbCu2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.31 Å) and two longer (2.52 Å) Pb–O bond lengths. O2- is bonded to two Cu1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OCu2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6PbO8 by Materials Project

Cu6PbO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. Pb4+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. O2- is bonded to three equivalent Cu2+ and one Pb4+ atom to form a mixture of distorted edge and corner-sharing OCu3Pb tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6PbO8 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPbO3 by Materials Project

CuPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.94 Å. Pb4+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent CuO6 octahedra. All Pb–O bond lengths are 2.74 Å. O2- is bonded in a linear geometry to two equivalent Cu2+ and four equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPbO2 by Materials Project

CuPbO2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.36 Å. O2- is bonded to two equivalent Cu2+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OCu2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗