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Title: Materials Data on LiMnF5 by Materials Project

Abstract

LiMnF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spreadmore » of Mn–F bond distances ranging from 1.81–1.91 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom.« less

Publication Date:
Other Number(s):
mp-767588
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; LiMnF5; F-Li-Mn
OSTI Identifier:
1297718
DOI:
10.17188/1297718

Citation Formats

The Materials Project. Materials Data on LiMnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297718.
The Materials Project. Materials Data on LiMnF5 by Materials Project. United States. doi:10.17188/1297718.
The Materials Project. 2020. "Materials Data on LiMnF5 by Materials Project". United States. doi:10.17188/1297718. https://www.osti.gov/servlets/purl/1297718. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1297718,
title = {Materials Data on LiMnF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Li–F bond distances ranging from 1.91–1.93 Å. There are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. In the second Mn4+ site, Mn4+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra and corners with four LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mn–F bond distances ranging from 1.81–1.91 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two equivalent Mn4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom.},
doi = {10.17188/1297718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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