Materials Data on LiMnF3 by Materials Project

doi:10.17188/1306075

Title: Materials Data on LiMnF3 by Materials Project

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Abstract

LiMnF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share an edgeedge with one LiF6 octahedra and edges with two equivalent MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.49 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share an edgeedge with one MnF6 octahedra and edges with two equivalent LiF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonalmore »« less

Authors:: The Materials Project

Publication Date:: 2017-07-21

Other Number(s):: mp-779182

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; LiMnF3; F-Li-Mn

OSTI Identifier:: 1306075

DOI:: https://doi.org/10.17188/1306075

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                    The Materials Project. Materials Data on LiMnF3 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1306075.

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                    The Materials Project. Materials Data on LiMnF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1306075

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                    The Materials Project. 2017.  
"Materials Data on LiMnF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1306075.  https://www.osti.gov/servlets/purl/1306075. Pub date:Fri Jul 21 00:00:00 EDT 2017

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@article{osti_1306075,

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

  author       = {The Materials Project},

  abstractNote = {LiMnF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share an edgeedge with one LiF6 octahedra and edges with two equivalent MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.49 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share an edgeedge with one MnF6 octahedra and edges with two equivalent LiF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent FLi3Mn tetrahedra and an edgeedge with one FLiMn3 trigonal pyramid. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent FLiMn3 trigonal pyramids and an edgeedge with one FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms.},

  doi          = {10.17188/1306075},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2017},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1306075

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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.more »« less

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