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DOE OSTI2020

Materials Data on MnPbO3 by Materials Project

MnPbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.96 Å. Pb2+ is bonded to twelve equivalent O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Pb–O bond lengths are 2.77 Å. O2- is bonded in a linear geometry to two equivalent Mn4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPbO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnPbO3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗