Materials Data on LiMnF3 by Materials Project

doi:10.17188/1296061

Title: Materials Data on LiMnF3 by Materials Project

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Abstract

LiMnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mn–F bond distances ranging from 2.12–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.

Publication Date:: 2017-07-21

Other Number(s):: mp-765457

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:: 1296061

DOI:: https://doi.org/10.17188/1296061

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                    Materials Data on LiMnF3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1296061.

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                    Materials Data on LiMnF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296061

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                    2017.  
"Materials Data on LiMnF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296061.  https://www.osti.gov/servlets/purl/1296061. Pub date:Fri Jul 21 04:00:00 UTC 2017

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@article{osti_1296061,

  title        = {Materials Data on LiMnF3 by Materials Project},

  
  abstractNote = {LiMnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with four equivalent MnF6 octahedra, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–74°. There are a spread of Li–F bond distances ranging from 1.88–2.07 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two equivalent LiF4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of Mn–F bond distances ranging from 2.12–2.25 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted corner-sharing FLi2Mn2 trigonal pyramids. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1296061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1296061

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