Materials Data on Li2MnF4 by Materials Project

doi:10.17188/1730554

Title: Materials Data on Li2MnF4 by Materials Project

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Abstract

Li2MnF4 crystallizes in the monoclinic P2_1/c 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 LiF4 tetrahedra that share corners with six equivalent MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.07–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom. In the second F1- site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-05

Other Number(s):: mp-1177903

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; Li2MnF4; F-Li-Mn

OSTI Identifier:: 1730554

DOI:: https://doi.org/10.17188/1730554

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                    The Materials Project. Materials Data on Li2MnF4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730554.

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                    The Materials Project. Materials Data on Li2MnF4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1730554

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                    The Materials Project. 2020.  
"Materials Data on Li2MnF4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1730554.  https://www.osti.gov/servlets/purl/1730554. Pub date:Tue May 05 00:00:00 EDT 2020

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@article{osti_1730554,

  title        = {Materials Data on Li2MnF4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2MnF4 crystallizes in the monoclinic P2_1/c 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 LiF4 tetrahedra that share corners with six equivalent MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six equivalent MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of Li–F bond distances ranging from 1.88–1.98 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with twelve LiF4 tetrahedra and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.07–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra.},

  doi          = {10.17188/1730554},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730554

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