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Title: Materials Data on LiMn2F5 by Materials Project

Abstract

LiMn2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent MnF6 octahedra and corners with four equivalent MnF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and edges with two equivalent MnF6 octahedra. There are two shorter (2.13 Å) and four longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn2+more » atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-774354
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:
1302518
DOI:
10.17188/1302518

Citation Formats

The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302518.
The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States. doi:10.17188/1302518.
The Materials Project. 2020. "Materials Data on LiMn2F5 by Materials Project". United States. doi:10.17188/1302518. https://www.osti.gov/servlets/purl/1302518. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302518,
title = {Materials Data on LiMn2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent MnF6 octahedra and corners with four equivalent MnF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–F bond distances ranging from 1.86–1.91 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF4 tetrahedra, corners with four equivalent MnF5 trigonal bipyramids, and edges with two equivalent MnF6 octahedra. There are two shorter (2.13 Å) and four longer (2.17 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form distorted MnF5 trigonal bipyramids that share corners with four equivalent MnF6 octahedra, corners with four equivalent LiF4 tetrahedra, and an edgeedge with one MnF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–F bond distances ranging from 2.08–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Mn2+ atoms.},
doi = {10.17188/1302518},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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