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Title: Materials Data on Li5Mn(CoO4)2 by Materials Project

Abstract

Li5Mn(CoO4)2 is Caswellsilverite-derived structured and 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 six equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.15 Å) and four longer (2.20 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 LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–O bond lengths. In the third 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 MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–Omore » bond distances ranging from 2.06–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.06 Å) and four longer (2.08 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form OLi4Co2 octahedra that share corners with six equivalent OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Mn7+, and two equivalent Co2+ atoms to form OLi3MnCo2 octahedra that share corners with six equivalent OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+, one Mn7+, and one Co2+ atom to form OLi4MnCo octahedra that share corners with six equivalent OLi4MnCo octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1174160
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; Li5Mn(CoO4)2; Co-Li-Mn-O
OSTI Identifier:
1652699
DOI:
https://doi.org/10.17188/1652699

Citation Formats

The Materials Project. Materials Data on Li5Mn(CoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652699.
The Materials Project. Materials Data on Li5Mn(CoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1652699
The Materials Project. 2020. "Materials Data on Li5Mn(CoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1652699. https://www.osti.gov/servlets/purl/1652699. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1652699,
title = {Materials Data on Li5Mn(CoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li5Mn(CoO4)2 is Caswellsilverite-derived structured and 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 six equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are two shorter (2.15 Å) and four longer (2.20 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 LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.06 Å) and four longer (2.08 Å) Li–O bond lengths. In the third 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 MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.06 Å) and four longer (2.08 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 four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is four shorter (1.94 Å) and two longer (1.95 Å) Mn–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co2+ atoms to form OLi4Co2 octahedra that share corners with six equivalent OLi4Co2 octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one Mn7+, and two equivalent Co2+ atoms to form OLi3MnCo2 octahedra that share corners with six equivalent OLi3MnCo2 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four Li1+, one Mn7+, and one Co2+ atom to form OLi4MnCo octahedra that share corners with six equivalent OLi4MnCo octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1652699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}