Materials Data on LiFe2F5 by Materials Project

doi:10.17188/1681648

Title: Materials Data on LiFe2F5 by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2019-10-24

Other Number(s):: mp-776764

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; F-Fe-Li; LiFe2F5; crystal structure

OSTI Identifier:: 1681648

DOI:: https://doi.org/10.17188/1681648

Citation Formats


                    Materials Data on LiFe2F5 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681648.

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                    Materials Data on LiFe2F5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681648

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                    2019.  
"Materials Data on LiFe2F5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681648.  https://www.osti.gov/servlets/purl/1681648. Pub date:Thu Oct 24 00:00:00 EDT 2019

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@article{osti_1681648,

  title        = {Materials Data on LiFe2F5 by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1681648},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1681648

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Materials Data on LiFe2F5 by Materials Project

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LiFe2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.90 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. Theremore »« less
Materials Data on LiFe2F5 by Materials Project

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LiFe2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal pyramidal geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–1.99 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.04–2.58 Å. In the second Fe2+ site, Fe2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Fe–F bond distances ranging from 2.04–2.68 Å. Theremore »« less
Materials Data on LiFe2F5 by Materials Project

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LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 2.00–2.16 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with fourmore »« less
Materials Data on LiFe2F5 by Materials Project

Dataset

LiFe2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–F bond distances ranging from 1.82–1.92 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°.more »« less
Materials Data on LiFe2F5 by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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