Materials Data on Cu3Sn4PbO12 by Materials Project

Abstract

Cu3PbSn4O12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.99 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share faces with eight SnO6 octahedra. There are six shorter (2.79 Å) and six longer (2.80 Å) Pb–O bond lengths. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Sn–O bond lengths are 2.10 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra and faces with two equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. There are five shorter (2.10 Å) and one longer (2.11 Å) Sn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two Sn4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and two equivalent Sn4+ atoms.