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.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1741989
- Report Number(s):
- mp-1078668
- Country of Publication:
- United States
- Language:
- English
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