Materials Data on ZrPbO3 by Materials Project

Abstract

PbZrO3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms.