Materials Data on MoPbO3 by Materials Project

Abstract

PbMoO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.04 Å) and four longer (2.06 Å) Mo–O bond lengths. Pb2+ is bonded to twelve 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 MoO6 octahedra. There are eight shorter (2.90 Å) and four longer (2.91 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Mo4+ and four equivalent Pb2+ atoms.