Materials Data on Li3FeF6 by Materials Project

doi:10.17188/1305337

Title: Materials Data on Li3FeF6 by Materials Project

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Abstract

Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c 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 equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent FeF6 octahedra. All Li–F bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share edges with three equivalent LiF6 octahedra. All Fe–F bond lengths are 1.95 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-777900

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; Li3FeF6; F-Fe-Li

OSTI Identifier:: 1305337

DOI:: https://doi.org/10.17188/1305337

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                    The Materials Project. Materials Data on Li3FeF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305337.

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                    The Materials Project. Materials Data on Li3FeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305337

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                    The Materials Project. 2020.  
"Materials Data on Li3FeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305337.  https://www.osti.gov/servlets/purl/1305337. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1305337,

  title        = {Materials Data on Li3FeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal P-31c 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 equivalent F1- atoms. There are three shorter (1.95 Å) and three longer (2.39 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent FeF6 octahedra. All Li–F bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share edges with three equivalent LiF6 octahedra. All Fe–F bond lengths are 1.95 Å. F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe3+ atom.},

  doi          = {10.17188/1305337},

  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/10.17188/1305337

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