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Title: Materials Data on LiMn3O6 by Materials Project

Abstract

LiMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Li–O bond distances ranging from 1.63–2.44 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–76°. There are a spread of Li–O bond distances ranging from 1.63–2.48 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Li–O bond distances ranging from 1.58–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–O bond distances ranging from 1.58–2.49 Å. There are twelve inequivalent Mn+3.67+ sites.more » In the first Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.37 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.13 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.45 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.20 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763655
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; LiMn3O6; Li-Mn-O
OSTI Identifier:
1293748
DOI:
https://doi.org/10.17188/1293748

Citation Formats

The Materials Project. Materials Data on LiMn3O6 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1293748.
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The Materials Project. Materials Data on LiMn3O6 by Materials Project. United States. doi:https://doi.org/10.17188/1293748
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The Materials Project. 2014. "Materials Data on LiMn3O6 by Materials Project". United States. doi:https://doi.org/10.17188/1293748. https://www.osti.gov/servlets/purl/1293748. Pub date:Thu Feb 13 00:00:00 EST 2014
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@article{osti_1293748,
title = {Materials Data on LiMn3O6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Li–O bond distances ranging from 1.63–2.44 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–76°. There are a spread of Li–O bond distances ranging from 1.63–2.48 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–68°. There are a spread of Li–O bond distances ranging from 1.58–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–70°. There are a spread of Li–O bond distances ranging from 1.58–2.49 Å. There are twelve inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.99–2.37 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.13 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.92–2.19 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.23 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.18 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.89–2.45 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.20 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.26 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.11 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.19 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four LiO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.67+ atoms.},
doi = {10.17188/1293748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Feb 13 00:00:00 EST 2014},
month = {Thu Feb 13 00:00:00 EST 2014}
}
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DOI: https://doi.org/10.17188/1293748
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