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Title: Materials Data on Li4Mn(OF)2 by Materials Project

Abstract

Li4Mn(OF)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with four equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with two equivalent LiO2F2 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. Both Li–O bond lengths are 1.91 Å. Both Li–F bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 tetrahedra that share corners with two equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with four equivalent LiO2F2 trigonal pyramids, an edgeedge with one LiO2F2 tetrahedra, and edges with two equivalent LiO2F2 trigonal pyramids. There is one shorter (1.94 Å) and one longer (1.96 Å) Li–O bond length. Both Li–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with eight equivalent LiO2F2 tetrahedra and corners with eight equivalent LiO2F2 trigonal pyramids.more » Both Mn–O bond lengths are 1.98 Å. Both Mn–F bond lengths are 2.24 Å. O2- is bonded to four Li1+ and one Mn2+ atom to form corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom.« less

Publication Date:
Other Number(s):
mp-764786
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; Li4Mn(OF)2; F-Li-Mn-O
OSTI Identifier:
1295299
DOI:
https://doi.org/10.17188/1295299

Citation Formats

The Materials Project. Materials Data on Li4Mn(OF)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295299.
The Materials Project. Materials Data on Li4Mn(OF)2 by Materials Project. United States. doi:https://doi.org/10.17188/1295299
The Materials Project. 2020. "Materials Data on Li4Mn(OF)2 by Materials Project". United States. doi:https://doi.org/10.17188/1295299. https://www.osti.gov/servlets/purl/1295299. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1295299,
title = {Materials Data on Li4Mn(OF)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Mn(OF)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 trigonal pyramids that share corners with four equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with two equivalent LiO2F2 trigonal pyramids, edges with two equivalent LiO2F2 tetrahedra, and an edgeedge with one LiO2F2 trigonal pyramid. Both Li–O bond lengths are 1.91 Å. Both Li–F bond lengths are 2.00 Å. In the second Li1+ site, Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form distorted LiO2F2 tetrahedra that share corners with two equivalent LiO2F2 tetrahedra, corners with four equivalent MnO2F2 tetrahedra, corners with four equivalent LiO2F2 trigonal pyramids, an edgeedge with one LiO2F2 tetrahedra, and edges with two equivalent LiO2F2 trigonal pyramids. There is one shorter (1.94 Å) and one longer (1.96 Å) Li–O bond length. Both Li–F bond lengths are 2.02 Å. Mn2+ is bonded to two equivalent O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with eight equivalent LiO2F2 tetrahedra and corners with eight equivalent LiO2F2 trigonal pyramids. Both Mn–O bond lengths are 1.98 Å. Both Mn–F bond lengths are 2.24 Å. O2- is bonded to four Li1+ and one Mn2+ atom to form corner-sharing OLi4Mn trigonal bipyramids. F1- is bonded in a 5-coordinate geometry to four Li1+ and one Mn2+ atom.},
doi = {10.17188/1295299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}