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Title: Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Li–F bond distances ranging from 1.98–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four equivalent LiF6 octahedra and corners with four equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range frommore » 55–60°. There are a spread of Mn–F bond distances ranging from 1.86–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1652955
Report Number(s):
mp-1176637
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiMnF4; F-Li-Mn

Citation Formats

The Materials Project. Materials Data on LiMnF4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1652955.
The Materials Project. Materials Data on LiMnF4 by Materials Project. United States. https://doi.org/10.17188/1652955
The Materials Project. 2019. "Materials Data on LiMnF4 by Materials Project". United States. https://doi.org/10.17188/1652955. https://www.osti.gov/servlets/purl/1652955.
@article{osti_1652955,
title = {Materials Data on LiMnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Li–F bond distances ranging from 2.05–2.16 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MnF6 octahedra and edges with two equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Li–F bond distances ranging from 1.98–2.20 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.85 Å) and two longer (1.88 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with four equivalent LiF6 octahedra and corners with four equivalent LiF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Mn–F bond distances ranging from 1.86–2.44 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Mn3+ atom.},
doi = {10.17188/1652955},
url = {https://www.osti.gov/biblio/1652955}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}