Materials Data on Co6O5F7 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1294045
- Report Number(s):
- mp-763905
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on CoOF by Materials Project
Materials Data on CoOF by Materials Project