U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiMn2(CoO4)2 by Materials Project
Abstract
LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+4.50+ site, 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 are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share edgesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1176681
- 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; LiMn2(CoO4)2; Co-Li-Mn-O
- OSTI Identifier:
- 1718476
- DOI:
- https://doi.org/10.17188/1718476
Citation Formats
The Materials Project. Materials Data on LiMn2(CoO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1718476.
The Materials Project. Materials Data on LiMn2(CoO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718476
The Materials Project. 2020.
"Materials Data on LiMn2(CoO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718476. https://www.osti.gov/servlets/purl/1718476. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1718476,
title = {Materials Data on LiMn2(CoO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+4.50+ site, 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 are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. 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 MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second 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 MnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+4.50+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two 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+, one Mn+4.50+, and two Co3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn+4.50+, and one Co3+ atom.},
doi = {10.17188/1718476},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}