Materials Data on LiMnF3 by Materials Project

doi:10.17188/1688096

Title: Materials Data on LiMnF3 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:: 2020-04-30

Other Number(s):: mp-757275

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-Li-Mn; LiMnF3; crystal structure

OSTI Identifier:: 1688096

DOI:: https://doi.org/10.17188/1688096

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                    Materials Data on LiMnF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1688096.

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                    Materials Data on LiMnF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1688096

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                    2020.  
"Materials Data on LiMnF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1688096.  https://www.osti.gov/servlets/purl/1688096. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1688096,

  title        = {Materials Data on LiMnF3 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          = {10.17188/1688096},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1688096

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Materials Data on LiMnF3 by Materials Project

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LiMnF3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four MnF6 pentagonal pyramids and edges with two MnF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.31 Å. There are two inequivalent Mn2+ sites. In the firstmore »« less
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