Materials Data on Li3SbS4 by Materials Project

doi:10.17188/1290475

Title: Materials Data on Li3SbS4 by Materials Project

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Abstract

Li3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.

Publication Date:: 2020-05-02

Other Number(s):: mp-756316

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Li-S-Sb; Li3SbS4; crystal structure

OSTI Identifier:: 1290475

DOI:: https://doi.org/10.17188/1290475

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                    Materials Data on Li3SbS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290475.

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                    Materials Data on Li3SbS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290475

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                    2020.  
"Materials Data on Li3SbS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290475.  https://www.osti.gov/servlets/purl/1290475. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290475,

  title        = {Materials Data on Li3SbS4 by Materials Project},

  
  abstractNote = {Li3SbS4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. All Sb–S bond lengths are 2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Sb5+ atom to form corner-sharing SLi3Sb tetrahedra.},

  doi          = {10.17188/1290475},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1290475

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