Materials Data on Li4Mn3F10 by Materials Project

doi:10.17188/1305709

Title: Materials Data on Li4Mn3F10 by Materials Project

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Abstract

Li4Mn3F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share a cornercorner with one LiF4 tetrahedra, corners with two equivalent MnF4 tetrahedra, corners with three equivalent MnF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF5 trigonal bipyramids and corners with six equivalent MnF5 trigonal bipyramids. There is two shorter (1.88 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF4 tetrahedra, corners with three equivalent LiF4 tetrahedra, corners with two equivalent MnF5 trigonal bipyramids, and cornersmore »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-778703

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; Li4Mn3F10; F-Li-Mn

OSTI Identifier:: 1305709

DOI:: https://doi.org/10.17188/1305709

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                    The Materials Project. Materials Data on Li4Mn3F10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1305709.

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                    The Materials Project. Materials Data on Li4Mn3F10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1305709

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                    The Materials Project. 2020.  
"Materials Data on Li4Mn3F10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1305709.  https://www.osti.gov/servlets/purl/1305709. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1305709,

  title        = {Materials Data on Li4Mn3F10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4Mn3F10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 trigonal bipyramids that share a cornercorner with one LiF4 tetrahedra, corners with two equivalent MnF4 tetrahedra, corners with three equivalent MnF5 trigonal bipyramids, and edges with two equivalent LiF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.93–2.42 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.97 Å) Li–F bond length. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with two equivalent LiF5 trigonal bipyramids and corners with six equivalent MnF5 trigonal bipyramids. There is two shorter (1.88 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share a cornercorner with one MnF4 tetrahedra, corners with three equivalent LiF4 tetrahedra, corners with two equivalent MnF5 trigonal bipyramids, and corners with three equivalent LiF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to four F1- atoms to form MnF4 tetrahedra that share corners with two equivalent MnF5 trigonal bipyramids and corners with four equivalent LiF5 trigonal bipyramids. There are two shorter (2.00 Å) and two longer (2.03 Å) Mn–F bond lengths. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Mn2+ atoms.},

  doi          = {10.17188/1305709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1305709

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