Materials Data on Li3FeS3 by Materials Project

doi:10.17188/1305286

Title: Materials Data on Li3FeS3 by Materials Project

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Abstract

Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.38–3.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.93 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–2.56 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 28–67°.

Authors:: The Materials Project

Publication Date:: Fri Jul 21 00:00:00 EDT 2017

Other Number(s):: mp-777742

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; Li3FeS3; Fe-Li-S

OSTI Identifier:: 1305286

DOI:: https://doi.org/10.17188/1305286

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                    The Materials Project. Materials Data on Li3FeS3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1305286.

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                    The Materials Project. Materials Data on Li3FeS3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305286

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                    The Materials Project. 2017.  
"Materials Data on Li3FeS3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305286.  https://www.osti.gov/servlets/purl/1305286. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1305286,

  title        = {Materials Data on Li3FeS3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3FeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.38–3.01 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.50–2.93 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.48–2.56 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form distorted corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 28–67°.},

  doi          = {10.17188/1305286},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 21 00:00:00 EDT 2017},

  month        = {Fri Jul 21 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1305286

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