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Title: Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Mn–F bond distances ranging from 1.86–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1-more » is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1176639
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; LiMnF4; F-Li-Mn
OSTI Identifier:
1676358
DOI:
https://doi.org/10.17188/1676358

Citation Formats

The Materials Project. Materials Data on LiMnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676358.
The Materials Project. Materials Data on LiMnF4 by Materials Project. United States. doi:https://doi.org/10.17188/1676358
The Materials Project. 2020. "Materials Data on LiMnF4 by Materials Project". United States. doi:https://doi.org/10.17188/1676358. https://www.osti.gov/servlets/purl/1676358. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676358,
title = {Materials Data on LiMnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF4 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–F bond distances ranging from 2.04–2.17 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Mn–F bond distances ranging from 1.86–2.17 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms.},
doi = {10.17188/1676358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}