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Title: Materials Data on LiMn5O3F5 by Materials Project

Abstract

LiMn5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six MnOF3 tetrahedra and edges with six MnO3F3 octahedra. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 2.13–2.38 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one O2- and three F1- atoms to form MnOF3 tetrahedra that share corners with three equivalent LiOF5 octahedra and corners with nine MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. The Mn–O bond length is 2.01 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to two O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with three equivalent LiOF5 octahedra and corners with nine MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.17 Å. In the third Mn2+ site, Mn2+ ismore » bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with six MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.13 Å. There are a spread of Mn–F bond distances ranging from 2.32–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent MnO3F3 octahedra. There are one shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. There are two shorter (2.26 Å) and two longer (2.30 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763431
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; LiMn5O3F5; F-Li-Mn-O
OSTI Identifier:
1293513
DOI:
https://doi.org/10.17188/1293513

Citation Formats

The Materials Project. Materials Data on LiMn5O3F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293513.
The Materials Project. Materials Data on LiMn5O3F5 by Materials Project. United States. doi:https://doi.org/10.17188/1293513
The Materials Project. 2020. "Materials Data on LiMn5O3F5 by Materials Project". United States. doi:https://doi.org/10.17188/1293513. https://www.osti.gov/servlets/purl/1293513. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1293513,
title = {Materials Data on LiMn5O3F5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn5O3F5 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with six MnOF3 tetrahedra and edges with six MnO3F3 octahedra. The Li–O bond length is 1.99 Å. There are a spread of Li–F bond distances ranging from 2.13–2.38 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to one O2- and three F1- atoms to form MnOF3 tetrahedra that share corners with three equivalent LiOF5 octahedra and corners with nine MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. The Mn–O bond length is 2.01 Å. There are one shorter (2.10 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to two O2- and two equivalent F1- atoms to form MnO2F2 tetrahedra that share corners with three equivalent LiOF5 octahedra and corners with nine MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are one shorter (1.99 Å) and one longer (2.04 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.17 Å. In the third Mn2+ site, Mn2+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with six MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four MnO3F3 octahedra. There are a spread of Mn–O bond distances ranging from 2.09–2.13 Å. There are a spread of Mn–F bond distances ranging from 2.32–2.35 Å. In the fourth Mn2+ site, Mn2+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with six MnOF3 tetrahedra, edges with two equivalent LiOF5 octahedra, and edges with four equivalent MnO3F3 octahedra. There are one shorter (2.06 Å) and one longer (2.08 Å) Mn–O bond lengths. There are two shorter (2.26 Å) and two longer (2.30 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn2+ atoms to form distorted corner-sharing OMn4 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third O2- site, O2- is bonded to four Mn2+ atoms to form corner-sharing OMn4 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.},
doi = {10.17188/1293513},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}