skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on LiMn2F5 by Materials Project

Abstract

LiMn2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 pentagonal pyramids, an edgeedge with one MnF6 octahedra, an edgeedge with one MnF6 pentagonal pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.89–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six MnF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mn–F bond distances ranging from 2.08–2.29 Å. Inmore » the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.05–2.26 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent MnF6 pentagonal pyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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 Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn2+ atoms. In the fourth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-778715
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:
1305721
DOI:
10.17188/1305721

Citation Formats

The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305721.
The Materials Project. Materials Data on LiMn2F5 by Materials Project. United States. doi:10.17188/1305721.
The Materials Project. 2020. "Materials Data on LiMn2F5 by Materials Project". United States. doi:10.17188/1305721. https://www.osti.gov/servlets/purl/1305721. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1305721,
title = {Materials Data on LiMn2F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with two equivalent MnF6 pentagonal pyramids, an edgeedge with one MnF6 octahedra, an edgeedge with one MnF6 pentagonal pyramid, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.89–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–1.99 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 pentagonal pyramids that share corners with six MnF6 octahedra, corners with two equivalent LiF5 trigonal bipyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Mn–F bond distances ranging from 2.08–2.29 Å. In the third Mn2+ site, Mn2+ is bonded to six F1- atoms to form a mixture of distorted corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.05–2.26 Å. In the fourth Mn2+ site, Mn2+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share corners with three equivalent MnF6 octahedra, corners with three equivalent MnF6 pentagonal pyramids, and an edgeedge with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mn–F bond distances ranging from 2.09–2.41 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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 Mn2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn2+ atoms. In the fourth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Mn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Mn2+ atoms. In the eighth F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted corner-sharing FLiMn3 trigonal pyramids. In the ninth F1- site, F1- is bonded in a water-like geometry to two Mn2+ atoms. In the tenth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Mn2+ atoms.},
doi = {10.17188/1305721},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: