Materials Data on NiPbO3 by Materials Project

Abstract

PbNiO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, corners with three equivalent PbO6 pentagonal pyramids, edges with three equivalent PbO6 pentagonal pyramids, and a faceface with one PbO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 41°. There are three shorter (2.07 Å) and three longer (2.15 Å) Ni–O bond lengths. Pb2+ is bonded to six equivalent O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with three equivalent NiO6 octahedra, corners with six equivalent PbO6 pentagonal pyramids, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are three shorter (2.17 Å) and three longer (2.31 Å) Pb–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ni4+ and two equivalent Pb2+ atoms.