Materials Data on Ba3Bi2PbO9 by Materials Project

Abstract

Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.29 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.29 Å. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are five shorter (2.22 Å) and one longer (2.23 Å) Pb–O bond lengths. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are two shorter (2.20 Å) and four longer (2.21 Å) Bi–O bond lengths. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (2.20 Å) and two longer (2.21 Å) Bi–O bond lengths. In the third Bi4+ site, Bi4+ is bonded to six O2- atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–18°. All Bi–O bond lengths are 2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Bi4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pb4+, and one Bi4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Bi4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pb4+, and one Bi4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Pb4+, and one Bi4+ atom.