Prediction of a model crystal structure for Ni2F5 by first-principles calculations
- Electrochemical fluorination in anhydrous HF, also known as the Simons process, is a widely used industrial method for fluorination of organic compounds. Its mechanism, being not so well understood, has long been debated and is believed to involve higher valent nickel fluorides formed on the nickel-plated anode during the process. One of these is speculated to be Ni2F5, which was previously reported in the literature and assigned via infrared spectroscopy, but its crystal structure is not yet known. We have identified known crystal structures of compounds with similar stoichiometries as Ni2F5 and utilized them as a starting point for our periodic DFT investigations, applying the PBE+U method. Ni2F5 as the most stable polymorph was found to be of the same crystal structure as another mixed valent fluoride, Cr2F5. The calculated lattice parameters are a = 7.24 angstrom, b = 7.40 angstrom, c = 7.08 angstrom and beta = 118.9 degrees with an antiferromagnetic ordering of the nickel magnetic moments.
Author details: | Tilen Lindic, Shreya SinhaORCiDGND, Stefan MattssonGND, Beate PaulusORCiD |
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DOI: | https://doi.org/10.1515/znb-2022-0072 |
ISSN: | 0932-0776 |
ISSN: | 1865-7117 |
Title of parent work (English): | Zeitschrift für Naturforschung : B, Chemical sciences |
Publisher: | De Gruyter |
Place of publishing: | Berlin |
Publication type: | Article |
Language: | English |
Date of first publication: | 2022/05/31 |
Publication year: | 2022 |
Release date: | 2023/06/02 |
Tag: | DFT; Ni2F5; crystal structure prediction |
Volume: | 77 |
Issue: | 6 |
Number of pages: | 5 |
First page: | 469 |
Last Page: | 473 |
Funding institution: | Deutsche Forschungsgemeinschaft (DFG) [387284271 SFB 1349] |
Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Chemie |
DDC classification: | 5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften |
Peer review: | Referiert |
License (German): | Creative Commons - Namensnennung, 2.0 UK |