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Title: Materials Data on LiMn2F6 by Materials Project

Abstract

LiMn2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.02–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are four shorter (1.90 Å) and two longer (2.13 Å) Mn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the second F1- site, F1- ismore » bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763784
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; LiMn2F6; F-Li-Mn
OSTI Identifier:
1293884
DOI:
https://doi.org/10.17188/1293884

Citation Formats

The Materials Project. Materials Data on LiMn2F6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293884.
The Materials Project. Materials Data on LiMn2F6 by Materials Project. United States. doi:https://doi.org/10.17188/1293884
The Materials Project. 2020. "Materials Data on LiMn2F6 by Materials Project". United States. doi:https://doi.org/10.17188/1293884. https://www.osti.gov/servlets/purl/1293884. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1293884,
title = {Materials Data on LiMn2F6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F6 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with twelve MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.02–2.45 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Mn–F bond distances ranging from 2.06–2.20 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are four shorter (1.90 Å) and two longer (2.13 Å) Mn–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn+2.50+ atoms.},
doi = {10.17188/1293884},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}