Materials Data on LiCuS by Materials Project

doi:10.17188/1289044

Title: Materials Data on LiCuS by Materials Project

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Abstract

LiCuS crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.73 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-753508

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; LiCuS; Cu-Li-S

OSTI Identifier:: 1289044

DOI:: https://doi.org/10.17188/1289044

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                    The Materials Project. Materials Data on LiCuS by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289044.

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                    The Materials Project. Materials Data on LiCuS by Materials Project.  United States.  doi:https://doi.org/10.17188/1289044

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                    The Materials Project. 2020.  
"Materials Data on LiCuS by Materials Project".  United States.  doi:https://doi.org/10.17188/1289044.  https://www.osti.gov/servlets/purl/1289044. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1289044,

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

  author       = {The Materials Project},

  abstractNote = {LiCuS crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.73 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–2.71 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. All Cu–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Cu1+ atoms.},

  doi          = {10.17188/1289044},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289044

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