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 monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ni+2.33+ sites. In the first 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 47–52°. The Ni–O bond length is 1.94 Å. There are one shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.96 Å) and one longer (1.97 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.04–2.08 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 NiOF5 octahedra and edges with two NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. The Ni–O bond length is 1.97 Å. There are a spread of Ni–F bond distances ranging from 2.03–2.06more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-774326
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ni3OF5; F-Ni-O
- OSTI Identifier:
- 1302494
- DOI:
- https://doi.org/10.17188/1302494
Citation Formats
The Materials Project. Materials Data on Ni3OF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302494.
The Materials Project. Materials Data on Ni3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1302494
The Materials Project. 2020.
"Materials Data on Ni3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1302494. https://www.osti.gov/servlets/purl/1302494. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1302494,
title = {Materials Data on Ni3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ni+2.33+ sites. In the first 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 47–52°. The Ni–O bond length is 1.94 Å. There are one shorter (2.02 Å) and four longer (2.04 Å) Ni–F bond lengths. In the second Ni+2.33+ site, Ni+2.33+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.96 Å) and one longer (1.97 Å) Ni–O bond length. There are a spread of Ni–F bond distances ranging from 2.04–2.08 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 NiOF5 octahedra and edges with two NiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. 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 fourth 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 49–52°. The Ni–O bond length is 1.95 Å. There are four shorter (2.04 Å) and one longer (2.05 Å) Ni–F bond lengths. In the fifth 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 NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–F bond distances ranging from 2.00–2.04 Å. In the sixth 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 49–52°. The Ni–O bond length is 1.98 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are seven 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. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ni+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms.},
doi = {10.17188/1302494},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}