U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNiO3 by Materials Project
Abstract
BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.87 Å) and six longer (3.04 Å) Ba–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.
- Publication Date:
- Other Number(s):
- mp-19138
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-Ni-O; BaNiO3; crystal structure
- OSTI Identifier:
- 1193961
- DOI:
- https://doi.org/10.17188/1193961
Citation Formats
Materials Data on BaNiO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193961.
Materials Data on BaNiO3 by Materials Project. United States. doi:https://doi.org/10.17188/1193961
2020.
"Materials Data on BaNiO3 by Materials Project". United States. doi:https://doi.org/10.17188/1193961. https://www.osti.gov/servlets/purl/1193961. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1193961,
title = {Materials Data on BaNiO3 by Materials Project},
abstractNote = {BaNiO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are six shorter (2.87 Å) and six longer (3.04 Å) Ba–O bond lengths. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.},
doi = {10.17188/1193961},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}