Materials Data on LiFeF6 by Materials Project

doi:10.17188/1679397

Title: Materials Data on LiFeF6 by Materials Project

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Abstract

LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.

Authors:: The Materials Project

Publication Date:: Sat May 09 00:00:00 EDT 2020

Other Number(s):: mp-1222351

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; LiFeF6; F-Fe-Li

OSTI Identifier:: 1679397

DOI:: https://doi.org/10.17188/1679397

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                    The Materials Project. Materials Data on LiFeF6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679397.

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                    The Materials Project. Materials Data on LiFeF6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679397

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                    The Materials Project. 2020.  
"Materials Data on LiFeF6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679397.  https://www.osti.gov/servlets/purl/1679397. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1679397,

  title        = {Materials Data on LiFeF6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.},

  doi          = {10.17188/1679397},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 09 00:00:00 EDT 2020},

  month        = {Sat May 09 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1679397

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