Materials Data on Nb2Co(PbO3)3 by Materials Project

Abstract

Nb2Co(PbO3)3 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent CoO6 octahedra, and faces with eight PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are three shorter (1.95 Å) and three longer (2.10 Å) Nb–O bond lengths. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Co–O bond lengths are 2.08 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six PbO12 cuboctahedra, faces with three equivalent CoO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.88–2.90 Å. In the second Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six equivalent NbO6 octahedra. All Pb–O bond lengths are 2.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Co2+, and four Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four Pb2+ atoms.