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Title: Materials Data on Li2MnCr3O8 by Materials Project

Abstract

Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt anglesmore » range from 59–63°. There are three shorter (2.01 Å) and one longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr4+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with seven equivalent OLiMnCr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and edges with two equivalent OLi2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, edges with two equivalent OLiMnCr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Cr4+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with three equivalent OLiMnCr2 tetrahedra, corners with six equivalent OLi2Cr2 trigonal pyramids, and edges with three equivalent OLiMnCr2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-775196
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; Li2MnCr3O8; Cr-Li-Mn-O
OSTI Identifier:
1302847
DOI:
10.17188/1302847

Citation Formats

The Materials Project. Materials Data on Li2MnCr3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302847.
The Materials Project. Materials Data on Li2MnCr3O8 by Materials Project. United States. doi:10.17188/1302847.
The Materials Project. 2020. "Materials Data on Li2MnCr3O8 by Materials Project". United States. doi:10.17188/1302847. https://www.osti.gov/servlets/purl/1302847. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1302847,
title = {Materials Data on Li2MnCr3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr3MnO8 is Spinel-derived structured and crystallizes in the trigonal R3m 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. All Li–O bond lengths are 2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.09 Å) and three longer (2.12 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are three shorter (2.01 Å) and one longer (2.05 Å) Mn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr4+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with seven equivalent OLiMnCr2 tetrahedra, corners with four OMnCr3 trigonal pyramids, and edges with two equivalent OLi2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra, corners with eight OMnCr3 trigonal pyramids, edges with two equivalent OLiMnCr2 tetrahedra, and an edgeedge with one OMnCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to three equivalent Cr4+ and one Mn2+ atom to form distorted OMnCr3 trigonal pyramids that share corners with three equivalent OLiMnCr2 tetrahedra, corners with six equivalent OLi2Cr2 trigonal pyramids, and edges with three equivalent OLiMnCr2 tetrahedra.},
doi = {10.17188/1302847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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