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Title: Materials Data on Li5Mn2CoO8 by Materials Project

Abstract

Li3MnO4Li2MnCoO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li3MnO4 ribbon oriented in the (-2, 1, 1) direction and one Li2MnCoO4 sheet oriented in the (0, -1, 1) direction. In the Li3MnO4 ribbon, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.63 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.71 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.73 Å) Li–O bond length. Mn+4.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to onemore » Li1+ and one Mn+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the Li2MnCoO4 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Li–O bond length. Mn+4.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Mn–O bond length. Co2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.65 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1174383
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li5Mn2CoO8; Co-Li-Mn-O
OSTI Identifier:
1666834
DOI:
https://doi.org/10.17188/1666834

Citation Formats

The Materials Project. Materials Data on Li5Mn2CoO8 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1666834.
The Materials Project. Materials Data on Li5Mn2CoO8 by Materials Project. United States. doi:https://doi.org/10.17188/1666834
The Materials Project. 2019. "Materials Data on Li5Mn2CoO8 by Materials Project". United States. doi:https://doi.org/10.17188/1666834. https://www.osti.gov/servlets/purl/1666834. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1666834,
title = {Materials Data on Li5Mn2CoO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnO4Li2MnCoO4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Li3MnO4 ribbon oriented in the (-2, 1, 1) direction and one Li2MnCoO4 sheet oriented in the (0, -1, 1) direction. In the Li3MnO4 ribbon, there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.63 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.57 Å) and one longer (1.71 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.65 Å) and one longer (1.73 Å) Li–O bond length. Mn+4.50+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.59 Å) Mn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the Li2MnCoO4 sheet, there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.14 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.64 Å) and one longer (1.65 Å) Li–O bond length. Mn+4.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.61 Å) Mn–O bond length. Co2+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.50 Å) and one longer (1.65 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Mn+4.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Mn+4.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one Co2+ atom.},
doi = {10.17188/1666834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}