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Title: Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the trigonal R-3 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 LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent MnF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.85–2.05 Å. Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 2.00–2.51 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+more » and one Mn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-764846
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2MnF4; F-Li-Mn
OSTI Identifier:
1295358
DOI:
10.17188/1295358

Citation Formats

The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295358.
The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States. doi:10.17188/1295358.
The Materials Project. 2020. "Materials Data on Li2MnF4 by Materials Project". United States. doi:10.17188/1295358. https://www.osti.gov/servlets/purl/1295358. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1295358,
title = {Materials Data on Li2MnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnF4 crystallizes in the trigonal R-3 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 LiF4 tetrahedra that share corners with four LiF4 tetrahedra and corners with four equivalent MnF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.85–2.05 Å. Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with eight LiF4 tetrahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. There are a spread of Mn–F bond distances ranging from 2.00–2.51 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one Mn2+ atom.},
doi = {10.17188/1295358},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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