U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCu3O4 by Materials Project
Abstract
LiCu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-756188
- 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; LiCu3O4; Cu-Li-O
- OSTI Identifier:
- 1290437
- DOI:
- https://doi.org/10.17188/1290437
Citation Formats
The Materials Project. Materials Data on LiCu3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290437.
The Materials Project. Materials Data on LiCu3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1290437
The Materials Project. 2020.
"Materials Data on LiCu3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1290437. https://www.osti.gov/servlets/purl/1290437. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1290437,
title = {Materials Data on LiCu3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent LiO6 octahedra and edges with four equivalent CuO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share edges with two equivalent CuO6 octahedra and edges with four equivalent LiO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+ and four Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four Cu+2.33+ atoms.},
doi = {10.17188/1290437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}