U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li3Al(CoO3)2 by Materials Project
Abstract
Li3Al(CoO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are three shorter (2.12 Å) and three longer (2.19 Å) Li–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.02 Å. Al3+ is bonded to six equivalent O2- atoms to formmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1222590
- 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; Li3Al(CoO3)2; Al-Co-Li-O
- OSTI Identifier:
- 1741748
- DOI:
- https://doi.org/10.17188/1741748
Citation Formats
The Materials Project. Materials Data on Li3Al(CoO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1741748.
The Materials Project. Materials Data on Li3Al(CoO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1741748
The Materials Project. 2020.
"Materials Data on Li3Al(CoO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1741748. https://www.osti.gov/servlets/purl/1741748. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1741748,
title = {Materials Data on Li3Al(CoO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Al(CoO3)2 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Li–O bond lengths are 2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent AlO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are three shorter (2.12 Å) and three longer (2.19 Å) Li–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Co–O bond lengths are 2.02 Å. Al3+ is bonded to six equivalent O2- atoms to form AlO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Al–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co3+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1741748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}