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Title: Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the orthorhombic Pnma 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 a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–F bond distances ranging from 1.89–2.29 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share corners with four equivalent FLi3Mn2 trigonal bipyramids, corners with two equivalent FLi3Mn trigonal pyramids, and edges with four equivalent FLi3Mn2 trigonal bipyramids. In the third F1-more » site, F1- is bonded to three Li1+ and two equivalent Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent FLi3Mn2 trigonal bipyramids, corners with two equivalent FLi3Mn trigonal pyramids, edges with four equivalent FLi3Mn2 trigonal bipyramids, and edges with two equivalent FLi3Mn trigonal pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-763349
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; Li2MnF4; F-Li-Mn
OSTI Identifier:
1293432
DOI:
https://doi.org/10.17188/1293432

Citation Formats

The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293432.
The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States. doi:https://doi.org/10.17188/1293432
The Materials Project. 2020. "Materials Data on Li2MnF4 by Materials Project". United States. doi:https://doi.org/10.17188/1293432. https://www.osti.gov/servlets/purl/1293432. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1293432,
title = {Materials Data on Li2MnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnF4 crystallizes in the orthorhombic Pnma 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 a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–F bond distances ranging from 1.89–2.29 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 30–64°. There are a spread of Li–F bond distances ranging from 1.98–2.12 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.32 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form FLi3Mn trigonal pyramids that share corners with four equivalent FLi3Mn2 trigonal bipyramids, corners with two equivalent FLi3Mn trigonal pyramids, and edges with four equivalent FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three Li1+ and two equivalent Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent FLi3Mn2 trigonal bipyramids, corners with two equivalent FLi3Mn trigonal pyramids, edges with four equivalent FLi3Mn2 trigonal bipyramids, and edges with two equivalent FLi3Mn trigonal pyramids.},
doi = {10.17188/1293432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}