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Title: Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and onemore » Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1176630
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:
1689197
DOI:
https://doi.org/10.17188/1689197

Citation Formats

The Materials Project. Materials Data on LiMnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689197.
The Materials Project. Materials Data on LiMnF3 by Materials Project. United States. doi:https://doi.org/10.17188/1689197
The Materials Project. 2020. "Materials Data on LiMnF3 by Materials Project". United States. doi:https://doi.org/10.17188/1689197. https://www.osti.gov/servlets/purl/1689197. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1689197,
title = {Materials Data on LiMnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with seven MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–F bond distances ranging from 1.89–1.95 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF4 tetrahedra and edges with five MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with eight equivalent LiF4 tetrahedra and edges with three equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.08–2.36 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLiMn3 tetrahedra. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms.},
doi = {10.17188/1689197},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}