U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Co6O5F7 by Materials Project
Abstract
Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.89 Å) and one longer (1.91 Å) Co–O bond length. All Co–F bond lengths are 2.02 Å. In the second Co+2.83+ site, Co+2.83+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Co–O bond length is 1.86 Å. There are one shorter (2.01 Å) and four longer (2.05 Å) Co–F bond lengths. In the third Co+2.83+ site, Co+2.83+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–O bond lengths are 1.91 Å. Both Co–Fmore »
- Publication Date:
- Other Number(s):
- mp-763905
- 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-F-O; Co6O5F7; crystal structure
- OSTI Identifier:
- 1294045
- DOI:
- https://doi.org/10.17188/1294045
Citation Formats
Materials Data on Co6O5F7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294045.
Materials Data on Co6O5F7 by Materials Project. United States. doi:https://doi.org/10.17188/1294045
2020.
"Materials Data on Co6O5F7 by Materials Project". United States. doi:https://doi.org/10.17188/1294045. https://www.osti.gov/servlets/purl/1294045. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1294045,
title = {Materials Data on Co6O5F7 by Materials Project},
abstractNote = {Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Co+2.83+ sites. In the first Co+2.83+ site, Co+2.83+ is bonded to two O2- and four F1- atoms to form CoO2F4 octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.89 Å) and one longer (1.91 Å) Co–O bond length. All Co–F bond lengths are 2.02 Å. In the second Co+2.83+ site, Co+2.83+ is bonded to one O2- and five F1- atoms to form CoOF5 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Co–O bond length is 1.86 Å. There are one shorter (2.01 Å) and four longer (2.05 Å) Co–F bond lengths. In the third Co+2.83+ site, Co+2.83+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–O bond lengths are 1.91 Å. Both Co–F bond lengths are 2.16 Å. In the fourth Co+2.83+ site, Co+2.83+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. There are one shorter (2.00 Å) and two longer (2.13 Å) Co–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Co+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.83+ atoms.},
doi = {10.17188/1294045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}