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Title: Materials Data on Li3MnF5 by Materials Project

Abstract

Li3MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.26 Å. Mn2+ is bonded to seven F1- atoms to form distorted edge-sharing MnF7 pentagonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.08–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms. In the fourth F1-more » site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-779355
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; Li3MnF5; F-Li-Mn
OSTI Identifier:
1306325
DOI:
10.17188/1306325

Citation Formats

The Materials Project. Materials Data on Li3MnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306325.
The Materials Project. Materials Data on Li3MnF5 by Materials Project. United States. doi:10.17188/1306325.
The Materials Project. 2020. "Materials Data on Li3MnF5 by Materials Project". United States. doi:10.17188/1306325. https://www.osti.gov/servlets/purl/1306325. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306325,
title = {Materials Data on Li3MnF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.61 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.26 Å. Mn2+ is bonded to seven F1- atoms to form distorted edge-sharing MnF7 pentagonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.08–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted corner-sharing FLi3Mn trigonal pyramids. In the third F1- site, F1- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom.},
doi = {10.17188/1306325},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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