Materials Data on Co2O3F by Materials Project
Co2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Co–F bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with eight equivalent CoO5F octahedra and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There is two shorter (1.84 Å) and two longer (1.87 Å) Co–O bond length. Both Co–F bond lengths are 1.93 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to four O2- and two F1- atoms to form CoO4F2 octahedra that share corners with eight CoO5F octahedra and edges with two CoO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) Co–F bond lengths. In the fourth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is three shorter (1.91 Å) and two longer (1.92 Å) Co–O bond length. The Co–F bond length is 2.20 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight CoO4F2 octahedra and edges with two CoO5F octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.90 Å) and four longer (1.91 Å) Co–O bond length. The Co–F bond length is 2.14 Å. In the sixth Co+3.50+ site, Co+3.50+ is bonded to five O2- and one F1- atom to form CoO5F octahedra that share corners with eight equivalent CoO4F2 octahedra and edges with two equivalent CoO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.83 Å) and four longer (1.89 Å) Co–O bond length. The Co–F bond length is 2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+3.50+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Co+3.50+ 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:
- 1293028
- Report Number(s):
- mp-762907
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Co2O3F by Materials Project
Materials Data on Co2O3F by Materials Project