U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na4CoO3 by Materials Project
Abstract
Na4CoO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.31 Å. Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of distorted edgemore »
- Publication Date:
- Other Number(s):
- mp-18762
- 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; Co-Na-O; Na4CoO3; crystal structure
- OSTI Identifier:
- 1193458
- DOI:
- https://doi.org/10.17188/1193458
Citation Formats
Materials Data on Na4CoO3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1193458.
Materials Data on Na4CoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1193458
2020.
"Materials Data on Na4CoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1193458. https://www.osti.gov/servlets/purl/1193458. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1193458,
title = {Materials Data on Na4CoO3 by Materials Project},
abstractNote = {Na4CoO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.29–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.31 Å. Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 44–57°. In the second O2- site, O2- is bonded to five Na1+ and one Co2+ atom to form a mixture of edge and corner-sharing ONa5Co octahedra. The corner-sharing octahedra tilt angles range from 44–61°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Co2+ atom.},
doi = {10.17188/1193458},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}