U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ni3OF5 by Materials Project
Abstract
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- atomsmore »
- Publication Date:
- Other Number(s):
- mp-778617
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; F-Ni-O; Ni3OF5; crystal structure
- OSTI Identifier:
- 1305654
- DOI:
- https://doi.org/10.17188/1305654
Citation Formats
Materials Data on Ni3OF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305654.
Materials Data on Ni3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1305654
2020.
"Materials Data on Ni3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1305654. https://www.osti.gov/servlets/purl/1305654. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305654,
title = {Materials Data on Ni3OF5 by Materials Project},
abstractNote = {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.},
doi = {10.17188/1305654},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}