Materials Data on ZrTi(PbO3)2 by Materials Project

Abstract

ZrTi(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (2.04 Å) and three longer (2.24 Å) Zr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are three shorter (1.90 Å) and three longer (2.11 Å) Ti–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.94 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.47 Å) and six longer (2.96 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zr4+, one Ti4+, and three Pb2+ atoms.