Materials Data on MnPbO3 by Materials Project

Abstract

MnPbO3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent PbO5 square pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent PbO5 square pyramids and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. Pb2+ is bonded to five O2- atoms to form distorted PbO5 square pyramids that share corners with three MnO6 octahedra, corners with two equivalent PbO5 square pyramids, and edges with five equivalent PbO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Pb–O bond distances ranging from 2.32–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn4+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four equivalent Pb2+ atoms.