Materials Data on Li4MnGe2S7 by Materials Project

doi:10.17188/1652837

Title: Materials Data on Li4MnGe2S7 by Materials Project

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Abstract

Li4MnGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc 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 three equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There aremore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1192995

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; Li4MnGe2S7; Ge-Li-Mn-S

OSTI Identifier:: 1652837

DOI:: https://doi.org/10.17188/1652837

Citation Formats


                    The Materials Project. Materials Data on Li4MnGe2S7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652837.

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                    The Materials Project. Materials Data on Li4MnGe2S7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652837

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                    The Materials Project. 2020.  
"Materials Data on Li4MnGe2S7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652837.  https://www.osti.gov/servlets/purl/1652837. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1652837,

  title        = {Materials Data on Li4MnGe2S7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4MnGe2S7 is Stannite-like structured and crystallizes in the monoclinic Cc 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 three equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with four GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.47 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with five LiS4 tetrahedra, and corners with five GeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, corners with five GeS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.54 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four GeS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.38–2.43 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra, a cornercorner with one GeS4 tetrahedra, and corners with ten LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.19–2.34 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra, corners with three equivalent MnS4 tetrahedra, and corners with eight LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.23–2.31 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fourth S2- site, S2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing SLi3Ge tetrahedra. In the fifth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra. In the sixth S2- site, S2- is bonded to two Li1+ and two Ge4+ atoms to form corner-sharing SLi2Ge2 tetrahedra. In the seventh S2- site, S2- is bonded to two Li1+, one Mn2+, and one Ge4+ atom to form corner-sharing SLi2MnGe tetrahedra.},

  doi          = {10.17188/1652837},

  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/10.17188/1652837

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