Materials Data on CrCuPPb2O9 by Materials Project

Abstract

CrCuPb2PO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.42 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.85–2.45 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.96 Å. In the second Pb3+ site, Pb3+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–3.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, two Cu1+, and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Pb3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu1+ and one Pb3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one P5+ atom.