Materials Data on LiCuO2 by Materials Project

doi:10.17188/1301567

Title: Materials Data on LiCuO2 by Materials Project

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Abstract

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 OLi3Cu2more »« less

Authors:: The Materials Project

Publication Date:: Tue May 05 00:00:00 EDT 2020

Other Number(s):: mp-773044

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:: 1301567

DOI:: https://doi.org/10.17188/1301567

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                    The Materials Project. Materials Data on LiCuO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301567.

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                    The Materials Project. Materials Data on LiCuO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301567

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                    The Materials Project. 2020.  
"Materials Data on LiCuO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301567.  https://www.osti.gov/servlets/purl/1301567. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1301567,

  title        = {Materials Data on LiCuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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.},

  doi          = {10.17188/1301567},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue May 05 00:00:00 EDT 2020},

  month        = {Tue May 05 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301567

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Materials Data on LiCuO2 by Materials Project

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