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Title: Materials Data on LiMn2F7 by Materials Project

Abstract

LiMn2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 2.01–2.26 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with five equivalent MnF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry tomore » two equivalent Mn3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-763425
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; LiMn2F7; F-Li-Mn
OSTI Identifier:
1293507
DOI:
10.17188/1293507

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMn2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293507.
Persson, Kristin, & Project, Materials. Materials Data on LiMn2F7 by Materials Project. United States. doi:10.17188/1293507.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMn2F7 by Materials Project". United States. doi:10.17188/1293507. https://www.osti.gov/servlets/purl/1293507. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1293507,
title = {Materials Data on LiMn2F7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMn2F7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Li–F bond distances ranging from 2.01–2.26 Å. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with five equivalent MnF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of Mn–F bond distances ranging from 1.86–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.},
doi = {10.17188/1293507},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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