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 orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two 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 a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are four shorter (2.03 Å) and one longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are three 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 T-shaped 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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-763299
- 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:
- 1293383
- DOI:
- https://doi.org/10.17188/1293383
Citation Formats
The Materials Project. Materials Data on Ni3OF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293383.
The Materials Project. Materials Data on Ni3OF5 by Materials Project. United States. doi:https://doi.org/10.17188/1293383
The Materials Project. 2020.
"Materials Data on Ni3OF5 by Materials Project". United States. doi:https://doi.org/10.17188/1293383. https://www.osti.gov/servlets/purl/1293383. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1293383,
title = {Materials Data on Ni3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two 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 a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are a spread of Ni–F bond distances ranging from 2.02–2.05 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing NiOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. The Ni–O bond length is 1.95 Å. There are four shorter (2.03 Å) and one longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Ni+2.33+ atoms. There are three 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 T-shaped 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.},
doi = {10.17188/1293383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}