Materials Data on Ba2PrPbO6 by Materials Project

Abstract

Ba2PrPbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.19 Å. Pr4+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.34 Å) and two longer (2.36 Å) Pr–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are four shorter (2.19 Å) and two longer (2.21 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pr4+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr4+, and one Pb4+ atom.