Materials Data on Co6O5F7 by Materials Project
Co6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 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 four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight CoOF5 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. All Co–O bond lengths are 1.88 Å. Both Co–F bond lengths are 2.21 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 CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. The Co–O bond length is 1.78 Å. There are two shorter (2.00 Å) and three longer (2.02 Å) Co–F bond lengths. In the third 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 CoOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is one shorter (1.91 Å) and one longer (1.92 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.02–2.06 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 CoOF5 octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.90 Å) and one longer (1.96 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.07–2.17 Å. 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 distorted 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 four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar 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 3-coordinate geometry to three Co+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate 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:
- 1718000
- Report Number(s):
- mp-1178432
- 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