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Title: Materials Data on LiMn2O4 by Materials Project

Abstract

LiMn2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 58–63°. There are three shorter (1.95 Å) and one longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.93 Å) Li–O bond length. There are two 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 two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 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 equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedralmore » tilt angles are 53°. There are three shorter (2.10 Å) and three longer (2.21 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form distorted corner-sharing OLiMn3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-771583
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; LiMn2O4; Li-Mn-O
OSTI Identifier:
1300672
DOI:
10.17188/1300672

Citation Formats

The Materials Project. Materials Data on LiMn2O4 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1300672.
The Materials Project. Materials Data on LiMn2O4 by Materials Project. United States. doi:10.17188/1300672.
The Materials Project. 2017. "Materials Data on LiMn2O4 by Materials Project". United States. doi:10.17188/1300672. https://www.osti.gov/servlets/purl/1300672. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1300672,
title = {Materials Data on LiMn2O4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2O4 is Spinel-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 58–63°. There are three shorter (1.95 Å) and one longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is one shorter (1.81 Å) and three longer (1.93 Å) Li–O bond length. There are two 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 two equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.95–1.97 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 equivalent MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.10 Å) and three longer (2.21 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.50+ atoms to form distorted corner-sharing OLiMn3 tetrahedra.},
doi = {10.17188/1300672},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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