Materials Data on LiCuO2 by Materials Project
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.
- 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:
- 1289161
- Report Number(s):
- mp-753845
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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