U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCO2 by Materials Project
Abstract
LiCO2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. Theremore »
- Publication Date:
- Other Number(s):
- mp-1180803
- 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; C-Li-O; LiCO2; crystal structure
- OSTI Identifier:
- 1653236
- DOI:
- https://doi.org/10.17188/1653236
Citation Formats
Materials Data on LiCO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1653236.
Materials Data on LiCO2 by Materials Project. United States. doi:https://doi.org/10.17188/1653236
2020.
"Materials Data on LiCO2 by Materials Project". United States. doi:https://doi.org/10.17188/1653236. https://www.osti.gov/servlets/purl/1653236. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1653236,
title = {Materials Data on LiCO2 by Materials Project},
abstractNote = {LiCO2 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.11 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one C3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one C3+ atom.},
doi = {10.17188/1653236},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}