U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Na(NiO2)3 by Materials Project
Abstract
NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Ni–O bond lengths are 1.89 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-19397
- 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; Ba2Na(NiO2)3; Ba-Na-Ni-O
- OSTI Identifier:
- 1194407
- DOI:
- https://doi.org/10.17188/1194407
Citation Formats
The Materials Project. Materials Data on Ba2Na(NiO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1194407.
The Materials Project. Materials Data on Ba2Na(NiO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1194407
The Materials Project. 2020.
"Materials Data on Ba2Na(NiO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1194407. https://www.osti.gov/servlets/purl/1194407. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1194407,
title = {Materials Data on Ba2Na(NiO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {NaBa2Ni3O6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.44 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (2.81 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Ni–O bond lengths are 1.89 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ni–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two equivalent Ni+2.33+ atoms.},
doi = {10.17188/1194407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}