Materials Data on LiCuO2 by Materials Project
Abstract
LiCuO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-753845
- 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; LiCuO2; Cu-Li-O
- OSTI Identifier:
- 1289161
- DOI:
- https://doi.org/10.17188/1289161
Citation Formats
The Materials Project. Materials Data on LiCuO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289161.
The Materials Project. Materials Data on LiCuO2 by Materials Project. United States. doi:https://doi.org/10.17188/1289161
The Materials Project. 2020.
"Materials Data on LiCuO2 by Materials Project". United States. doi:https://doi.org/10.17188/1289161. https://www.osti.gov/servlets/purl/1289161. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1289161,
title = {Materials Data on LiCuO2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO5 trigonal bipyramids and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.88 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi2Cu2 tetrahedra and an edgeedge with one OLi3Cu2 trigonal bipyramid. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OLi2Cu2 tetrahedra. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Cu3+ atoms. In the sixth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Cu3+ atoms. In the seventh O2- site, O2- is bonded to three Li1+ and two Cu3+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi2Cu2 tetrahedra, an edgeedge with one OLi2Cu2 tetrahedra, and an edgeedge with one OLi3Cu2 trigonal bipyramid. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cu3+ atoms.},
doi = {10.17188/1289161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}