U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCo4O5 by Materials Project
Abstract
LiCo4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles rangemore »
- Publication Date:
- Other Number(s):
- mp-1222581
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Co-Li-O; crystal structure; LiCo4O5
- OSTI Identifier:
- 1682215
- DOI:
- https://doi.org/10.17188/1682215
Citation Formats
Materials Data on LiCo4O5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1682215.
Materials Data on LiCo4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1682215
2020.
"Materials Data on LiCo4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1682215. https://www.osti.gov/servlets/purl/1682215. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1682215,
title = {Materials Data on LiCo4O5 by Materials Project},
abstractNote = {LiCo4O5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CoO6 octahedra, and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.10 Å) and four longer (2.19 Å) Li–O bond lengths. Co+2.25+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five equivalent CoO6 octahedra, edges with three equivalent LiO6 octahedra, and edges with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Co–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLi2Co4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to one Li1+ and five equivalent Co+2.25+ atoms to form a mixture of edge and corner-sharing OLiCo5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of O–Co bond distances ranging from 2.05–2.18 Å.},
doi = {10.17188/1682215},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}