Materials Data on BaPbO3 by Materials Project

Abstract

BaPbO3 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.37 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. All Pb–O bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two equivalent Pb4+ atoms.