U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li4Cr3CoO8 by Materials Project
Abstract
Li4Cr3CoO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.15 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.16 Å) and two longer (2.17 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.15 Å) and four longermore »
- Publication Date:
- Other Number(s):
- mp-1177445
- 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; Li4Cr3CoO8; Co-Cr-Li-O
- OSTI Identifier:
- 1726867
- DOI:
- https://doi.org/10.17188/1726867
Citation Formats
The Materials Project. Materials Data on Li4Cr3CoO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726867.
The Materials Project. Materials Data on Li4Cr3CoO8 by Materials Project. United States. doi:https://doi.org/10.17188/1726867
The Materials Project. 2020.
"Materials Data on Li4Cr3CoO8 by Materials Project". United States. doi:https://doi.org/10.17188/1726867. https://www.osti.gov/servlets/purl/1726867. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1726867,
title = {Materials Data on Li4Cr3CoO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Cr3CoO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.15 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.16 Å) and two longer (2.17 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.03 Å) and two longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve OLi3Cr2Co octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1726867},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}