Materials Data on Li3VS4 by Materials Project

doi:10.17188/1290117

Title: Materials Data on Li3VS4 by Materials Project

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Abstract

Li3VS4 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 VS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one V5+ atommore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-755642

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; Li3VS4; Li-S-V

OSTI Identifier:: 1290117

DOI:: https://doi.org/10.17188/1290117

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                    The Materials Project. Materials Data on Li3VS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290117.

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                    The Materials Project. Materials Data on Li3VS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1290117

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                    The Materials Project. 2020.  
"Materials Data on Li3VS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1290117.  https://www.osti.gov/servlets/purl/1290117. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1290117,

  title        = {Materials Data on Li3VS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3VS4 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 VS4 tetrahedra and corners with eight equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.52 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent VS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.50 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are two shorter (2.16 Å) and two longer (2.17 Å) V–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one V5+ atom to form corner-sharing SLi3V tetrahedra.},

  doi          = {10.17188/1290117},

  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/10.17188/1290117

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