U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2(CoO2)3 by Materials Project
Abstract
Na2(CoO2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.39 Å) and four longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.47 Å) and four longer (2.56 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.84 Å. In the second Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Co–O bond lengths are 1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Co+3.33+ atoms. In the second O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173833
- 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; Na2(CoO2)3; Co-Na-O
- OSTI Identifier:
- 1695396
- DOI:
- https://doi.org/10.17188/1695396
Citation Formats
The Materials Project. Materials Data on Na2(CoO2)3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1695396.
The Materials Project. Materials Data on Na2(CoO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1695396
The Materials Project. 2019.
"Materials Data on Na2(CoO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1695396. https://www.osti.gov/servlets/purl/1695396. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1695396,
title = {Materials Data on Na2(CoO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2(CoO2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.39 Å) and four longer (2.46 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are two shorter (2.47 Å) and four longer (2.56 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.84 Å. In the second Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Co–O bond lengths are 1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent Co+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Co+3.33+ atoms.},
doi = {10.17188/1695396},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}