Materials Data on CdPbO3 by Materials Project

Abstract

CdPbO3 is Ilmenite-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PbO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Cd–O bond distances ranging from 2.28–2.38 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four PbO6 octahedra, edges with two equivalent CdO6 octahedra, and edges with four PbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four CdO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with two equivalent PbO6 octahedra, corners with four CdO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cd2+ and two Pb4+ atoms to form a mixture of edge and corner-sharing OCd2Pb2 trigonal pyramids. In the second O2- site, O2- is bonded to two Cd2+ and two Pb4+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pb2 tetrahedra. In the third O2- site, O2- is bonded to two Cd2+ and two Pb4+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pb2 tetrahedra.