U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCo2OF3 by Materials Project
Abstract
LiCo2OF3 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.22 Å) and two longer (2.27 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.23 Å) and two longer (2.26 Å) Co–F bond lengths. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-765692
- 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; LiCo2OF3; Co-F-Li-O
- OSTI Identifier:
- 1296205
- DOI:
- https://doi.org/10.17188/1296205
Citation Formats
The Materials Project. Materials Data on LiCo2OF3 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1296205.
The Materials Project. Materials Data on LiCo2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1296205
The Materials Project. 2017.
"Materials Data on LiCo2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1296205. https://www.osti.gov/servlets/purl/1296205. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1296205,
title = {Materials Data on LiCo2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCo2OF3 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.85 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Li–F bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.22 Å) and two longer (2.27 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to two equivalent O2- and four F1- atoms to form CoO2F4 octahedra that share corners with four equivalent CoOF5 octahedra and edges with four CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. Both Co–O bond lengths are 1.94 Å. There are two shorter (2.23 Å) and two longer (2.26 Å) Co–F bond lengths. In the third Co2+ site, Co2+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. The Co–O bond length is 1.97 Å. There are a spread of Co–F bond distances ranging from 2.05–2.20 Å. O2- is bonded to one Li1+ and three Co2+ atoms to form corner-sharing OLiCo3 tetrahedra. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms.},
doi = {10.17188/1296205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 21 00:00:00 EDT 2017},
month = {Fri Jul 21 00:00:00 EDT 2017}
}