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 Marcasite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–73°. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with eight equivalent LiF4 tetrahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.12 Å) and two longer (2.24 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1176631
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiMnF3; F-Li-Mn
OSTI Identifier:
1751549
DOI:
https://doi.org/10.17188/1751549

Citation Formats

The Materials Project. Materials Data on LiMnF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751549.
The Materials Project. Materials Data on LiMnF3 by Materials Project. United States. doi:https://doi.org/10.17188/1751549
The Materials Project. 2020. "Materials Data on LiMnF3 by Materials Project". United States. doi:https://doi.org/10.17188/1751549. https://www.osti.gov/servlets/purl/1751549. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1751549,
title = {Materials Data on LiMnF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF3 is Marcasite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent MnF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–73°. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with two equivalent MnF6 octahedra, corners with eight equivalent LiF4 tetrahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are four shorter (2.12 Å) and two longer (2.24 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mn2+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form corner-sharing FLi2Mn2 tetrahedra.},
doi = {10.17188/1751549},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}