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Title: Materials Data on LiMn2F6 by Materials Project

Abstract

LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent MnF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–F bond distances ranging from 1.99–2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms.

Publication Date:
Other Number(s):
mp-767304
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; LiMn2F6; F-Li-Mn
OSTI Identifier:
1297515
DOI:
10.17188/1297515

Citation Formats

The Materials Project. Materials Data on LiMn2F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297515.
The Materials Project. Materials Data on LiMn2F6 by Materials Project. United States. doi:10.17188/1297515.
The Materials Project. 2020. "Materials Data on LiMn2F6 by Materials Project". United States. doi:10.17188/1297515. https://www.osti.gov/servlets/purl/1297515. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1297515,
title = {Materials Data on LiMn2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent MnF6 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Li–F bond distances ranging from 2.04–2.21 Å. Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mn–F bond distances ranging from 1.99–2.15 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn+2.50+ atoms.},
doi = {10.17188/1297515},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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