Materials Data on Li5CuSO2 by Materials Project

doi:10.17188/1289845

Title: Materials Data on Li5CuSO2 by Materials Project

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Abstract

Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-755243

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; Li5CuSO2; Cu-Li-O-S

OSTI Identifier:: 1289845

DOI:: https://doi.org/10.17188/1289845

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                    The Materials Project. Materials Data on Li5CuSO2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289845.

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                    The Materials Project. Materials Data on Li5CuSO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289845

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                    The Materials Project. 2020.  
"Materials Data on Li5CuSO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289845.  https://www.osti.gov/servlets/purl/1289845. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1289845,

  title        = {Materials Data on Li5CuSO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li5CuSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Li–S bond lengths are 2.73 Å. Both Li–O bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two equivalent S2- and two equivalent O2- atoms. Both Li–S bond lengths are 2.59 Å. Both Li–O bond lengths are 1.96 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.82 Å. S2- is bonded to twelve Li1+ atoms to form SLi12 cuboctahedra that share corners with four equivalent SLi12 cuboctahedra, faces with four equivalent SLi12 cuboctahedra, and faces with eight equivalent OLi5Cu octahedra. O2- is bonded to five Li1+ and one Cu1+ atom to form OLi5Cu octahedra that share corners with six equivalent OLi5Cu octahedra and faces with four equivalent SLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–19°.},

  doi          = {10.17188/1289845},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1289845

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