U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3MnCoO5 by Materials Project
Abstract
Li3MnCoO5 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 two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.05 Å) and two longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the fourth Li1+ site, Li1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1174240
- 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; Li3MnCoO5; Co-Li-Mn-O
- OSTI Identifier:
- 1738000
- DOI:
- https://doi.org/10.17188/1738000
Citation Formats
The Materials Project. Materials Data on Li3MnCoO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1738000.
The Materials Project. Materials Data on Li3MnCoO5 by Materials Project. United States. doi:https://doi.org/10.17188/1738000
The Materials Project. 2020.
"Materials Data on Li3MnCoO5 by Materials Project". United States. doi:https://doi.org/10.17188/1738000. https://www.osti.gov/servlets/purl/1738000. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1738000,
title = {Materials Data on Li3MnCoO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3MnCoO5 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 two equivalent MnO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are four shorter (2.05 Å) and two longer (2.35 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Li–O bond distances ranging from 2.03–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.11 Å) and two longer (2.19 Å) Li–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.46 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form a mixture of distorted corner and edge-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Mn3+ atoms to form distorted OLi3Mn3 octahedra that share corners with five OLi5Co octahedra and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. In the third O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Mn3 octahedra and edges with eight OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the fourth O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn3+, and one Co4+ atom to form a mixture of distorted corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Mn3+, and two equivalent Co4+ atoms.},
doi = {10.17188/1738000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}