Materials Data on Li2MnF4 by Materials Project

doi:10.17188/1722056

Title: Materials Data on Li2MnF4 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:: 2020-05-02

Other Number(s):: mp-754446

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-Li-Mn; Li2MnF4

OSTI Identifier:: 1722056

DOI:: https://doi.org/10.17188/1722056

Citation Formats


                    Materials Data on Li2MnF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1722056.

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                    Materials Data on Li2MnF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1722056

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                    2020.  
"Materials Data on Li2MnF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1722056.  https://www.osti.gov/servlets/purl/1722056. Pub date:Sat May 02 20:00:00 EDT 2020

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@article{osti_1722056,

  title        = {Materials Data on Li2MnF4 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          = {10.17188/1722056},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1722056

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Materials Data on Li2MnF4 by Materials Project

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Li2MnF4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with four equivalent MnF4 tetrahedra. All Li–F bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent LiF4 tetrahedra and corners with four equivalent MnF4 tetrahedra. All Li–F bond lengths are 1.88 Å. Mn2+ is bonded tomore »« less
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