Materials Data on Li2MnF5 by Materials Project

doi:10.17188/1758125

Title: Materials Data on Li2MnF5 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

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-756243

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; Li2MnF5; F-Li-Mn

OSTI Identifier:: 1758125

DOI:: https://doi.org/10.17188/1758125

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                    The Materials Project. Materials Data on Li2MnF5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758125.

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                    The Materials Project. Materials Data on Li2MnF5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758125

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                    The Materials Project. 2020.  
"Materials Data on Li2MnF5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758125.  https://www.osti.gov/servlets/purl/1758125. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758125,

  title        = {Materials Data on Li2MnF5 by Materials Project},

  author       = {The 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          = {10.17188/1758125},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758125

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Materials Data on Li2MnF5 by Materials Project

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Li2MnF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Li–F bond distances ranging from 1.91–1.99 Å. Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with eight equivalent LiF4 trigonal pyramids. The corner-sharing octahedral tiltmore »« less
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