Materials Data on BaSr(PbO3)2 by Materials Project

Abstract

BaSr(PbO3)2 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.14 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.95 Å. Pb4+ is bonded to six O2- atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of Pb–O bond distances ranging from 2.20–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent Sr2+, and two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Pb4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Pb4+ atoms to form distorted corner-sharing OSr2Pb2 tetrahedra.