Materials Data on CoOF by Materials Project
CoOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to three O2- and three F1- atoms to form CoO3F3 octahedra that share corners with eight CoO2F4 octahedra and edges with two equivalent CoO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.83 Å) and two longer (1.86 Å) Co–O bond length. There is two shorter (1.95 Å) and one longer (1.98 Å) Co–F bond length. In the second Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. Both Co–O bond lengths are 1.93 Å. All Co–F bond lengths are 2.02 Å. In the third Co3+ site, Co3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form CoO2F4 octahedra that share corners with eight equivalent CoO3F3 octahedra and edges with two equivalent CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. Both Co–O bond lengths are 1.97 Å. All Co–F bond lengths are 2.06 Å. In the fourth Co3+ site, Co3+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO3F3 octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.86 Å) and two longer (1.87 Å) Co–O bond length. There are one shorter (2.19 Å) and one longer (2.28 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 Co3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Co3+ 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:
- 1306030
- Report Number(s):
- mp-779089
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CoOF by Materials Project
Materials Data on CoOF by Materials Project