Materials Data on LiCuO2 by Materials Project
LiCuO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two 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 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.84 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.86 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Cu3+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share corners with three equivalent OLi2Cu2 tetrahedra and edges with two equivalent OLi3Cu2 trigonal bipyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two equivalent Cu3+ atoms to form OLi2Cu2 tetrahedra that share corners with two equivalent OLi2Cu2 tetrahedra and corners with three equivalent OLi3Cu2 trigonal bipyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1301567
- Report Number(s):
- mp-773044
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on LiCuO2 by Materials Project
Materials Data on LiCuO2 by Materials Project