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Title: Materials Data on Li3Mn3O8 by Materials Project

Abstract

Li3Mn3O8 is Spinel-like structured and crystallizes in the cubic P4_332 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 54–68°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. 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 2.13 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 are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent O2- sites. In the first 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. In the second O2- site, O2- is bondedmore » to one Li1+ and three equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-770608
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:
1299922
DOI:
10.17188/1299922

Citation Formats

The Materials Project. Materials Data on Li3Mn3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299922.
The Materials Project. Materials Data on Li3Mn3O8 by Materials Project. United States. doi:10.17188/1299922.
The Materials Project. 2020. "Materials Data on Li3Mn3O8 by Materials Project". United States. doi:10.17188/1299922. https://www.osti.gov/servlets/purl/1299922. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299922,
title = {Materials Data on Li3Mn3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Mn3O8 is Spinel-like structured and crystallizes in the cubic P4_332 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 54–68°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. 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 2.13 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 are a spread of Mn–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent O2- sites. In the first 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. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Mn+4.33+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids.},
doi = {10.17188/1299922},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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