Materials Data on LiMnF3 by Materials Project

doi:10.17188/1293089

Title: Materials Data on LiMnF3 by Materials Project

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Abstract

LiMnF3 crystallizes in the monoclinic Cc 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 distorted LiF4 trigonal pyramids that share corners with four MnF6 pentagonal pyramids and edges with two MnF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedgemore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-762988

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:: 1293089

DOI:: https://doi.org/10.17188/1293089

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                    The Materials Project. Materials Data on LiMnF3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1293089.

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                    The Materials Project. Materials Data on LiMnF3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1293089

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                    The Materials Project. 2020.  
"Materials Data on LiMnF3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1293089.  https://www.osti.gov/servlets/purl/1293089. Pub date:Mon Aug 03 00:00:00 EDT 2020

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@article{osti_1293089,

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

  author       = {The Materials Project},

  abstractNote = {LiMnF3 crystallizes in the monoclinic Cc 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 distorted LiF4 trigonal pyramids that share corners with four MnF6 pentagonal pyramids and edges with two MnF6 pentagonal pyramids. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.85–2.31 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.09–2.36 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share a cornercorner with one MnF6 pentagonal pyramid, corners with two equivalent LiF4 trigonal pyramids, edges with three MnF6 pentagonal pyramids, and an edgeedge with one LiF4 trigonal pyramid. There are a spread of Mn–F bond distances ranging from 2.04–2.40 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms.},

  doi          = {10.17188/1293089},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

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DOI: https://doi.org/10.17188/1293089

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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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