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Title: Materials Data on LiMn3F10 by Materials Project

Abstract

LiMn3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.88 Å) Li–F bond length. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Mn–F bond distances ranging from 1.84–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Mn–F bond distances ranging from 1.83–2.08 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in amore » bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-767065
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; LiMn3F10; F-Li-Mn
OSTI Identifier:
1297312
DOI:
10.17188/1297312

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiMn3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297312.
Persson, Kristin, & Project, Materials. Materials Data on LiMn3F10 by Materials Project. United States. doi:10.17188/1297312.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiMn3F10 by Materials Project". United States. doi:10.17188/1297312. https://www.osti.gov/servlets/purl/1297312. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1297312,
title = {Materials Data on LiMn3F10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiMn3F10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is one shorter (1.84 Å) and two longer (1.88 Å) Li–F bond length. There are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 2–53°. There are a spread of Mn–F bond distances ranging from 1.84–2.30 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. There are a spread of Mn–F bond distances ranging from 1.83–2.08 Å. In the third Mn3+ site, Mn3+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Mn–F bond distances ranging from 1.87–2.22 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn3+ atoms. In the ninth F1- site, F1- is bonded in a water-like geometry to two equivalent Mn3+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the eleventh F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms.},
doi = {10.17188/1297312},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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