Materials Data on Li3(FeS2)2 by Materials Project

doi:10.17188/1289151

Title: Materials Data on Li3(FeS2)2 by Materials Project

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Abstract

Li3Fe2S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.22 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Fe+2.50+ atoms.

Publication Date:: 2020-05-02

Other Number(s):: mp-753818

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; Fe-Li-S; Li3(FeS2)2; crystal structure

OSTI Identifier:: 1289151

DOI:: https://doi.org/10.17188/1289151

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                    Materials Data on Li3(FeS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1289151.

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                    Materials Data on Li3(FeS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289151

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                    2020.  
"Materials Data on Li3(FeS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289151.  https://www.osti.gov/servlets/purl/1289151. Pub date:Sat May 02 04:00:00 UTC 2020

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@article{osti_1289151,

  title        = {Materials Data on Li3(FeS2)2 by Materials Project},

  
  abstractNote = {Li3Fe2S4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.22 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with four equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with four equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.58–2.76 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent FeS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–66°. All Fe–S bond lengths are 2.29 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two equivalent Fe+2.50+ atoms.},

  doi          = {10.17188/1289151},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289151

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