Materials Data on LaFe2PbO6 by Materials Project

Abstract

LaFe2PbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.84 Å. Fe+2.50+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Fe–O bond distances ranging from 2.02–2.05 Å. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Fe+2.50+, and one Pb4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Fe+2.50+, and two equivalent Pb4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe+2.50+, and one Pb4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Fe+2.50+, and one Pb4+ atom.