Materials Data on Pr3Mn4PbO12 by Materials Project

Abstract

Pr3Mn4PbO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.69 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.64 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. Pb2+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.07 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Pr3+, two Mn+3.25+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+, two Mn+3.25+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Pr3+, two Mn+3.25+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, two equivalent Mn+3.25+, and two equivalent Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Mn+3.25+, and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Mn+3.25+ atoms.