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Title: Materials Data on Li3Mn3O8 by Materials Project

Abstract

Li3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m 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 three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are three shorter (1.97 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.09 Å. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.33+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMn3 trigonal pyramids and edges with threemore » equivalent OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33461
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; Li3Mn3O8; Li-Mn-O
OSTI Identifier:
1206592
DOI:
10.17188/1206592

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Li3Mn3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206592.
Persson, Kristin, & Project, Materials. Materials Data on Li3Mn3O8 by Materials Project. United States. doi:10.17188/1206592.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Li3Mn3O8 by Materials Project". United States. doi:10.17188/1206592. https://www.osti.gov/servlets/purl/1206592. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1206592,
title = {Materials Data on Li3Mn3O8 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Li3Mn3O8 is Spinel-like structured and crystallizes in the trigonal R-3m 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 three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are three shorter (1.97 Å) and one longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Li–O bond lengths are 2.09 Å. Mn+4.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.91 Å) and two longer (1.97 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.33+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMn3 trigonal pyramids and edges with three equivalent OLi2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids.},
doi = {10.17188/1206592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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