Materials Data on LiFeF3 by Materials Project

doi:10.17188/1304171

Title: Materials Data on LiFeF3 by Materials Project

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Abstract

LiFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Li–F bond distances ranging from 1.98–2.07 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. 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 distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.

Publication Date:: 2017-07-20

Other Number(s):: mp-776189

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; crystal structure; F-Fe-Li; LiFeF3

OSTI Identifier:: 1304171

DOI:: https://doi.org/10.17188/1304171

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                    Materials Data on LiFeF3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1304171.

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                    Materials Data on LiFeF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1304171

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                    2017.  
"Materials Data on LiFeF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1304171.  https://www.osti.gov/servlets/purl/1304171. Pub date:Thu Jul 20 20:00:00 EDT 2017

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@article{osti_1304171,

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

  
  abstractNote = {LiFeF3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–82°. There are a spread of Li–F bond distances ranging from 1.98–2.07 Å. Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent FeF6 octahedra and corners with eight equivalent LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. 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 distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.},

  doi          = {10.17188/1304171},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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