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Title: Materials Data on Li2Mn3CrO8 by Materials Project

Abstract

Li2CrMn3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.00 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Cr–O bond lengths are 2.02 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 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+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Cr trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Mn+3.67+ atoms tomore » form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-770321
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; Li2Mn3CrO8; Cr-Li-Mn-O
OSTI Identifier:
1299684
DOI:
10.17188/1299684

Citation Formats

The Materials Project. Materials Data on Li2Mn3CrO8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1299684.
The Materials Project. Materials Data on Li2Mn3CrO8 by Materials Project. United States. doi:10.17188/1299684.
The Materials Project. 2017. "Materials Data on Li2Mn3CrO8 by Materials Project". United States. doi:10.17188/1299684. https://www.osti.gov/servlets/purl/1299684. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1299684,
title = {Materials Data on Li2Mn3CrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrMn3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.00 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent MnO6 octahedra. All Cr–O bond lengths are 2.02 Å. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There is four shorter (1.97 Å) and two longer (2.02 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+3.67+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Cr trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids.},
doi = {10.17188/1299684},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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