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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-1078668
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NiPbO3; Ni-O-Pb
OSTI Identifier:
1741989
DOI:
https://doi.org/10.17188/1741989

Citation Formats

The Materials Project. Materials Data on NiPbO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741989.
The Materials Project. Materials Data on NiPbO3 by Materials Project. United States. doi:https://doi.org/10.17188/1741989
The Materials Project. 2020. "Materials Data on NiPbO3 by Materials Project". United States. doi:https://doi.org/10.17188/1741989. https://www.osti.gov/servlets/purl/1741989. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741989,
title = {Materials Data on NiPbO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1741989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}