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Title: Materials Data on Li2MnCoO4 by Materials Project

Abstract

Li2MnCoO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with sixmore » LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.11 Å) and four longer (2.19 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 4–8°. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.« less

Publication Date:
Other Number(s):
mp-1173905
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; Li2MnCoO4; Co-Li-Mn-O
OSTI Identifier:
1757816
DOI:
https://doi.org/10.17188/1757816

Citation Formats

The Materials Project. Materials Data on Li2MnCoO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1757816.
The Materials Project. Materials Data on Li2MnCoO4 by Materials Project. United States. doi:https://doi.org/10.17188/1757816
The Materials Project. 2020. "Materials Data on Li2MnCoO4 by Materials Project". United States. doi:https://doi.org/10.17188/1757816. https://www.osti.gov/servlets/purl/1757816. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1757816,
title = {Materials Data on Li2MnCoO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2MnCoO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Li–O bond lengths are 2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.11 Å) and four longer (2.19 Å) Li–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mn–O bond distances ranging from 1.93–2.08 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six 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 4–8°. There are a spread of Co–O bond distances ranging from 2.02–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.},
doi = {10.17188/1757816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}