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Title: Materials Data on LiMn2(CoO4)2 by Materials Project

Abstract

LiMn2(CoO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.11 Å) and four longer (2.13 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. There is four shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. All Co–O bond lengths are 1.90 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 9–10°. There is four shorter (1.94 Å) and two longer (1.95 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+ and one Co3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+4.50+, and one Co3+ atom.« less

Publication Date:
Other Number(s):
mp-778584
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; LiMn2(CoO4)2; Co-Li-Mn-O
OSTI Identifier:
1305636
DOI:
10.17188/1305636

Citation Formats

The Materials Project. Materials Data on LiMn2(CoO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305636.
The Materials Project. Materials Data on LiMn2(CoO4)2 by Materials Project. United States. doi:10.17188/1305636.
The Materials Project. 2020. "Materials Data on LiMn2(CoO4)2 by Materials Project". United States. doi:10.17188/1305636. https://www.osti.gov/servlets/purl/1305636. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1305636,
title = {Materials Data on LiMn2(CoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2(CoO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.11 Å) and four longer (2.13 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. There is four shorter (1.92 Å) and two longer (1.95 Å) Mn–O bond length. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. All Co–O bond lengths are 1.90 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There is four shorter (1.94 Å) and two longer (1.95 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Co3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+ and one Co3+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Mn+4.50+, and one Co3+ atom.},
doi = {10.17188/1305636},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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