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Title: Materials Data on Li2MnCo3O8 by Materials Project

Abstract

Li2MnCo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are four shorter (2.16 Å) and two longer (2.18 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. All Mn–O bond lengths are 1.94 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ ismore » bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn7+, and two Co+2.33+ atoms to form a mixture of edge and corner-sharing OLi2MnCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn7+, and two equivalent Co+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-773769
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; Li2MnCo3O8; Co-Li-Mn-O
OSTI Identifier:
1302168
DOI:
10.17188/1302168

Citation Formats

The Materials Project. Materials Data on Li2MnCo3O8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1302168.
The Materials Project. Materials Data on Li2MnCo3O8 by Materials Project. United States. doi:10.17188/1302168.
The Materials Project. 2017. "Materials Data on Li2MnCo3O8 by Materials Project". United States. doi:10.17188/1302168. https://www.osti.gov/servlets/purl/1302168. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1302168,
title = {Materials Data on Li2MnCo3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnCo3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are four shorter (2.16 Å) and two longer (2.18 Å) Li–O bond lengths. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. All Mn–O bond lengths are 1.94 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent MnO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn7+, and two Co+2.33+ atoms to form a mixture of edge and corner-sharing OLi2MnCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+2.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn7+, and two equivalent Co+2.33+ atoms.},
doi = {10.17188/1302168},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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