U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3(CoO2)4 by Materials Project
Abstract
Li3(CoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1177904
- 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; Li3(CoO2)4; Co-Li-O
- OSTI Identifier:
- 1696232
- DOI:
- https://doi.org/10.17188/1696232
Citation Formats
The Materials Project. Materials Data on Li3(CoO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1696232.
The Materials Project. Materials Data on Li3(CoO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1696232
The Materials Project. 2020.
"Materials Data on Li3(CoO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1696232. https://www.osti.gov/servlets/purl/1696232. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1696232,
title = {Materials Data on Li3(CoO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3(CoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There is four shorter (1.89 Å) and two longer (1.95 Å) Co–O bond length. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 2.04–2.13 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Co+3.25+ atoms to form OLi3Co2 square pyramids that share corners with nine OLi2Co3 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Co+3.25+ atoms to form OLi2Co3 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co+3.25+ atoms to form OLiCo4 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.25+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.25+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to one Li1+ and four Co+3.25+ atoms to form OLiCo4 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.25+ atoms to form OLi2Co3 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Co+3.25+ atoms to form OLi3Co2 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids.},
doi = {10.17188/1696232},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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