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Title: Materials Data on LiMn2F5 by Materials Project

Abstract

LiMn2F5 crystallizes in the monoclinic C2/c 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 distorted LiF4 tetrahedra that share corners with six MnF6 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There is two shorter (1.91 Å) and two longer (1.95 Å) Li–F bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with two LiF4 tetrahedra, edges with four MnF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–F bond distances ranging from 2.09–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that sharemore » corners with two MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Mn–F bond distances ranging from 2.08–2.35 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to four Mn2+ atoms to form distorted edge-sharing FMn4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the eighth F1- site, F1- is bonded to four Mn2+ atoms to form distorted edge-sharing FMn4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-779085
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; LiMn2F5; F-Li-Mn
OSTI Identifier:
1306026
DOI:
10.17188/1306026

Citation Formats

The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306026.
The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States. doi:10.17188/1306026.
The Materials Project. 2020. "Materials Data on LiMn2F5 by Materials Project". United States. doi:10.17188/1306026. https://www.osti.gov/servlets/purl/1306026. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306026,
title = {Materials Data on LiMn2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F5 crystallizes in the monoclinic C2/c 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 distorted LiF4 tetrahedra that share corners with six MnF6 octahedra and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–67°. There are a spread of Li–F bond distances ranging from 1.89–1.99 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight MnF6 octahedra. The corner-sharing octahedra tilt angles range from 39–65°. There is two shorter (1.91 Å) and two longer (1.95 Å) Li–F bond length. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with two LiF4 tetrahedra, edges with four MnF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–F bond distances ranging from 2.09–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Mn–F bond distances ranging from 2.08–2.35 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with two MnF6 octahedra, corners with four LiF4 tetrahedra, and edges with four MnF6 octahedra. The corner-sharing octahedra tilt angles range from 31–57°. There are a spread of Mn–F bond distances ranging from 2.08–2.35 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded to four Mn2+ atoms to form distorted edge-sharing FMn4 trigonal pyramids. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the eighth F1- site, F1- is bonded to four Mn2+ atoms to form distorted edge-sharing FMn4 tetrahedra.},
doi = {10.17188/1306026},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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