Materials Data on Mn2Pb2O5 by Materials Project

Abstract

Mn2Pb2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mn–O bond distances ranging from 1.97–2.14 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.15 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.12 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn3+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and four Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and four Pb2+ atoms.