Materials Data on Ni3OF5 by Materials Project
Ni3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. Both Ni–O bond lengths are 2.00 Å. All Ni–F bond lengths are 2.04 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiOF5 octahedra and edges with two NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form NiOF5 octahedra that share corners with eight NiO2F4 octahedra and edges with two NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. The Ni–O bond length is 1.94 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with eight NiO2F4 octahedra and edges with two equivalent NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Ni–F bond distances ranging from 1.99–2.04 Å. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ 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:
- 1305654
- Report Number(s):
- mp-778617
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Ni3OF5 by Materials Project
Materials Data on Ni3OF5 by Materials Project