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Title: Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, corners with four equivalent MnF5 trigonal bipyramids, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, a cornercorner with one MnF5 trigonal bipyramid, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share a cornercorner with one LiF5 square pyramid,more » a cornercorner with one MnF5 trigonal bipyramid, edges with two LiF5 square pyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.92–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.71 Å. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with five LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, and corners with two equivalent MnF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.04–2.19 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-774382
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; Li2MnF4; F-Li-Mn
OSTI Identifier:
1302543
DOI:
10.17188/1302543

Citation Formats

The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302543.
The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States. doi:10.17188/1302543.
The Materials Project. 2020. "Materials Data on Li2MnF4 by Materials Project". United States. doi:10.17188/1302543. https://www.osti.gov/servlets/purl/1302543. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302543,
title = {Materials Data on Li2MnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, corners with four equivalent MnF5 trigonal bipyramids, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.91–2.30 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, a cornercorner with one MnF5 trigonal bipyramid, an edgeedge with one LiF5 square pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.93–2.12 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share a cornercorner with one LiF5 square pyramid, a cornercorner with one MnF5 trigonal bipyramid, edges with two LiF5 square pyramids, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.92–2.14 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.04–2.71 Å. In the second Mn2+ site, Mn2+ is bonded to five F1- atoms to form MnF5 trigonal bipyramids that share corners with five LiF5 square pyramids, a cornercorner with one LiF5 trigonal bipyramid, and corners with two equivalent MnF5 trigonal bipyramids. There are a spread of Mn–F bond distances ranging from 2.04–2.19 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Mn2+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted corner and edge-sharing FLi3Mn tetrahedra. In the third F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form a mixture of distorted corner and edge-sharing FLi2Mn2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted see-saw-like geometry to two equivalent Li1+ and two equivalent Mn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Mn2+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Mn2+ atom. In the seventh F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and two Mn2+ atoms.},
doi = {10.17188/1302543},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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