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

Title: Materials Data on LiMnF3 by Materials Project

Abstract

LiMnF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share an edgeedge with one LiF6 octahedra and edges with two equivalent MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.49 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share an edgeedge with one MnF6 octahedra and edges with two equivalent LiF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonalmore » pyramids that share corners with two equivalent FLi3Mn tetrahedra and an edgeedge with one FLiMn3 trigonal pyramid. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent FLiMn3 trigonal pyramids and an edgeedge with one FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-779182
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; LiMnF3; F-Li-Mn
OSTI Identifier:
1306075
DOI:
10.17188/1306075

Citation Formats

The Materials Project. Materials Data on LiMnF3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1306075.
The Materials Project. Materials Data on LiMnF3 by Materials Project. United States. doi:10.17188/1306075.
The Materials Project. 2017. "Materials Data on LiMnF3 by Materials Project". United States. doi:10.17188/1306075. https://www.osti.gov/servlets/purl/1306075. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1306075,
title = {Materials Data on LiMnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share an edgeedge with one LiF6 octahedra and edges with two equivalent MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.95–2.49 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Mn–F bond distances ranging from 2.08–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share an edgeedge with one MnF6 octahedra and edges with two equivalent LiF6 octahedra. There are a spread of Mn–F bond distances ranging from 2.11–2.21 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to one Li1+ and three Mn2+ atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent FLi3Mn tetrahedra and an edgeedge with one FLiMn3 trigonal pyramid. In the second F1- site, F1- is bonded to three Li1+ and one Mn2+ atom to form distorted FLi3Mn tetrahedra that share corners with two equivalent FLiMn3 trigonal pyramids and an edgeedge with one FLi3Mn tetrahedra. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn2+ atoms.},
doi = {10.17188/1306075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

Dataset:

Save / Share: