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Title: Materials Data on Li3MnCoO5 by Materials Project

Abstract

Li3MnCoO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.15 Å) and two longer (2.28 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.18 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedramore » tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with three equivalent OLi4Co2 octahedra and edges with nine OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn3+, and one Co4+ atom.« less

Publication Date:
Other Number(s):
mp-1174184
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; Li3MnCoO5; Co-Li-Mn-O
OSTI Identifier:
1656353
DOI:
https://doi.org/10.17188/1656353

Citation Formats

The Materials Project. Materials Data on Li3MnCoO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656353.
The Materials Project. Materials Data on Li3MnCoO5 by Materials Project. United States. doi:https://doi.org/10.17188/1656353
The Materials Project. 2020. "Materials Data on Li3MnCoO5 by Materials Project". United States. doi:https://doi.org/10.17188/1656353. https://www.osti.gov/servlets/purl/1656353. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1656353,
title = {Materials Data on Li3MnCoO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnCoO5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with five equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.03–2.28 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.60 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.15 Å) and two longer (2.28 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form edge-sharing LiO6 octahedra. There are four shorter (2.13 Å) and two longer (2.18 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.87–2.06 Å. Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form edge-sharing OLi3Mn3 octahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with three equivalent OLi4Co2 octahedra and edges with nine OLi5Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn3+, and one Co4+ atom.},
doi = {10.17188/1656353},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}