Materials Data on CaPbO3 by Materials Project

Abstract

CaPbO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.99 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Pb–O bond distances ranging from 2.20–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pb4+ atoms to form distorted corner-sharing OCa2Pb2 trigonal pyramids.