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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiPbO3 by Materials Project

PbNiO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m 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 and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.91 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 NiO6 octahedra. All Pb–O bond lengths are 2.69 Å. O2- is bonded in a linear geometry to two equivalent Ni4+ and four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPbO3 by Materials Project

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.

36 MATERIALS SCIENCE↗