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Title: Materials Data on LiMnOF2 by Materials Project

Abstract

LiMnOF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.89 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.86 Å. There are two shorter (1.98 Å) and two longer (2.39 Å) Mn–F bond lengths. O2- is bonded to two equivalent Li1+ and two Mn3+ atoms to form corner-sharing OLi2Mn2 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+more » atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-765076
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; LiMnOF2; F-Li-Mn-O
OSTI Identifier:
1295629
DOI:
https://doi.org/10.17188/1295629

Citation Formats

The Materials Project. Materials Data on LiMnOF2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295629.
The Materials Project. Materials Data on LiMnOF2 by Materials Project. United States. doi:https://doi.org/10.17188/1295629
The Materials Project. 2020. "Materials Data on LiMnOF2 by Materials Project". United States. doi:https://doi.org/10.17188/1295629. https://www.osti.gov/servlets/purl/1295629. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1295629,
title = {Materials Data on LiMnOF2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnOF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. There are one shorter (2.04 Å) and one longer (2.11 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.94–2.43 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.89 Å. There are two shorter (1.99 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form distorted corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 28–48°. Both Mn–O bond lengths are 1.86 Å. There are two shorter (1.98 Å) and two longer (2.39 Å) Mn–F bond lengths. O2- is bonded to two equivalent Li1+ and two Mn3+ atoms to form corner-sharing OLi2Mn2 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mn3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Mn3+ atoms.},
doi = {10.17188/1295629},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}