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Title: Materials Data on Li2MnF4 by Materials Project

Abstract

Li2MnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are two shorter (2.14 Å) and four longer (2.22 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent FLi2Mn2 tetrahedra, corners with ten equivalent FLi3Mn2 trigonal bipyramids, and edges with two equivalent FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent FLi2Mn2 tetrahedra, corners with two equivalent FLi3Mn2 trigonal bipyramids, an edgeedge with one FLi2Mn2 tetrahedra, and edges with five equivalent FLi3Mn2 trigonal bipyramids.

Publication Date:
Other Number(s):
mp-774430
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:
1302587
DOI:
10.17188/1302587

Citation Formats

The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302587.
The Materials Project. Materials Data on Li2MnF4 by Materials Project. United States. doi:10.17188/1302587.
The Materials Project. 2020. "Materials Data on Li2MnF4 by Materials Project". United States. doi:10.17188/1302587. https://www.osti.gov/servlets/purl/1302587. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302587,
title = {Materials Data on Li2MnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Li–F bond distances ranging from 2.00–2.17 Å. Mn2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are two shorter (2.14 Å) and four longer (2.22 Å) Mn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted square co-planar geometry to four equivalent Li1+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi2Mn2 tetrahedra that share corners with two equivalent FLi2Mn2 tetrahedra, corners with ten equivalent FLi3Mn2 trigonal bipyramids, and edges with two equivalent FLi3Mn2 trigonal bipyramids. In the third F1- site, F1- is bonded to three equivalent Li1+ and two equivalent Mn2+ atoms to form distorted FLi3Mn2 trigonal bipyramids that share corners with five equivalent FLi2Mn2 tetrahedra, corners with two equivalent FLi3Mn2 trigonal bipyramids, an edgeedge with one FLi2Mn2 tetrahedra, and edges with five equivalent FLi3Mn2 trigonal bipyramids.},
doi = {10.17188/1302587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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