Materials Data on Li4GeS4 by Materials Project

doi:10.17188/1676901

Title: Materials Data on Li4GeS4 by Materials Project

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Abstract

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four 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 GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.33–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.15 Å. Ge4+ is bonded to four S2-more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1222582

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; Li4GeS4; Ge-Li-S

OSTI Identifier:: 1676901

DOI:: https://doi.org/10.17188/1676901

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                    The Materials Project. Materials Data on Li4GeS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1676901.

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                    The Materials Project. Materials Data on Li4GeS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1676901

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                    The Materials Project. 2020.  
"Materials Data on Li4GeS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1676901.  https://www.osti.gov/servlets/purl/1676901. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1676901,

  title        = {Materials Data on Li4GeS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four 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 GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.33–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.15 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three Li1+ and one Ge4+ atom.},

  doi          = {10.17188/1676901},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1676901

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