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Title: Materials Data on LiMn2O4 by Materials Project

Abstract

LiMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Li–O bond lengths are 2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. There are five inequivalent Mn+3.50+ sites.more » In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1199729
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; LiMn2O4; Li-Mn-O
OSTI Identifier:
1739180
DOI:
https://doi.org/10.17188/1739180

Citation Formats

The Materials Project. Materials Data on LiMn2O4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1739180.
The Materials Project. Materials Data on LiMn2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1739180
The Materials Project. 2019. "Materials Data on LiMn2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1739180. https://www.osti.gov/servlets/purl/1739180. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1739180,
title = {Materials Data on LiMn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2O4 is Spinel-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. All Li–O bond lengths are 2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are two shorter (2.02 Å) and two longer (2.06 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are two shorter (2.04 Å) and two longer (2.07 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. There are five inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms.},
doi = {10.17188/1739180},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

Works referenced in this record:

Enhanced cycling performance of spinel LiMn2O4 coated with ZnMn2O4 shell
journal, October 2007