Materials Data on LiFeF3 by Materials Project

doi:10.17188/1727449

Title: Materials Data on LiFeF3 by Materials Project

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Abstract

LiFeF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 2.34 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (1.95 Å) and four longer (2.12 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe2+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1097043

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; LiFeF3; F-Fe-Li

OSTI Identifier:: 1727449

DOI:: https://doi.org/10.17188/1727449

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                    The Materials Project. Materials Data on LiFeF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727449.

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                    The Materials Project. Materials Data on LiFeF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727449

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                    The Materials Project. 2020.  
"Materials Data on LiFeF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727449.  https://www.osti.gov/servlets/purl/1727449. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1727449,

  title        = {Materials Data on LiFeF3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFeF3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 2.34 Å. Fe2+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. There are two shorter (1.95 Å) and four longer (2.12 Å) Fe–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Fe2+ atoms.},

  doi          = {10.17188/1727449},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1727449

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