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Title: Materials Data on LiMn7O7F by Materials Project

Abstract

LiMn7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent LiOF3 tetrahedra and corners with six MnO3F tetrahedra. The Li–O bond length is 1.90 Å. All Li–F bond lengths are 2.13 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to three equivalent O2- and one F1- atom to form MnO3F tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine MnO3F tetrahedra. All Mn–O bond lengths are 2.08 Å. The Mn–F bond length is 2.14 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiOF3 tetrahedra andmore » corners with nine MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.08 Å) and one longer (2.16 Å) Mn–O bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.15 Å) Mn–O bond lengths. In the seventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the third O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mn2+ atoms to form OMn4 tetrahedra that share corners with three equivalent FLi3Mn tetrahedra and corners with nine OMn4 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Mn2+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent FLi3Mn tetrahedra and corners with nine OMn4 tetrahedra. In the seventh O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. F1- is bonded to three equivalent Li1+ and one Mn2+ atom to form FLi3Mn tetrahedra that share corners with six OMn4 tetrahedra and corners with six equivalent FLi3Mn tetrahedra.« less

Publication Date:
Other Number(s):
mp-764671
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; LiMn7O7F; F-Li-Mn-O
OSTI Identifier:
1295166
DOI:
https://doi.org/10.17188/1295166

Citation Formats

The Materials Project. Materials Data on LiMn7O7F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295166.
The Materials Project. Materials Data on LiMn7O7F by Materials Project. United States. doi:https://doi.org/10.17188/1295166
The Materials Project. 2020. "Materials Data on LiMn7O7F by Materials Project". United States. doi:https://doi.org/10.17188/1295166. https://www.osti.gov/servlets/purl/1295166. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1295166,
title = {Materials Data on LiMn7O7F by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with six equivalent LiOF3 tetrahedra and corners with six MnO3F tetrahedra. The Li–O bond length is 1.90 Å. All Li–F bond lengths are 2.13 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to three equivalent O2- and one F1- atom to form MnO3F tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine MnO3F tetrahedra. All Mn–O bond lengths are 2.08 Å. The Mn–F bond length is 2.14 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the fourth Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiOF3 tetrahedra and corners with nine MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. In the fifth Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.08 Å) and one longer (2.16 Å) Mn–O bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.15 Å) Mn–O bond lengths. In the seventh Mn2+ site, Mn2+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. There are three shorter (2.09 Å) and one longer (2.14 Å) Mn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the third O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the fourth O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. In the fifth O2- site, O2- is bonded to four Mn2+ atoms to form OMn4 tetrahedra that share corners with three equivalent FLi3Mn tetrahedra and corners with nine OMn4 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+ and three equivalent Mn2+ atoms to form OLiMn3 tetrahedra that share corners with three equivalent FLi3Mn tetrahedra and corners with nine OMn4 tetrahedra. In the seventh O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. F1- is bonded to three equivalent Li1+ and one Mn2+ atom to form FLi3Mn tetrahedra that share corners with six OMn4 tetrahedra and corners with six equivalent FLi3Mn tetrahedra.},
doi = {10.17188/1295166},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}