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Title: Materials Data on Li3(CuO2)2 by Materials Project

Abstract

Li3Cu2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (2.01 Å) Li–O bond length. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- ismore » bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-25317
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(CuO2)2; Cu-Li-O
OSTI Identifier:
1200587
DOI:
https://doi.org/10.17188/1200587

Citation Formats

The Materials Project. Materials Data on Li3(CuO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1200587.
The Materials Project. Materials Data on Li3(CuO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200587
The Materials Project. 2020. "Materials Data on Li3(CuO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200587. https://www.osti.gov/servlets/purl/1200587. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1200587,
title = {Materials Data on Li3(CuO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu2O4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two shorter (2.00 Å) and two longer (2.04 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted edge-sharing LiO4 tetrahedra. There is two shorter (1.88 Å) and two longer (2.01 Å) Li–O bond length. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.86 Å) and two longer (1.87 Å) Cu–O bond length. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Cu2 trigonal bipyramids. In the second O2- site, O2- is bonded to three Li1+ and two Cu+2.50+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cu2 trigonal bipyramids.},
doi = {10.17188/1200587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}