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Title: X-ray Diffraction, NMR Studies, and DFT Calculations of the Room and High Temperature Structures of Rubidium Cryolite, Rb3AlF6
Authors: Rakhmatullin, A.
Šimko, F.
Véron, E.
Allix, M.
Martineau-Corcos, C.
Fitch, A.
Fayon, F.
Shakhovoy, R. A.
Okhotnikov, K.
Sarou-Kanian, V.
Korenko, M.
Netriová, Z.
Polovov, I. B.
Bessada, C.
Issue Date: 2020
Publisher: American Chemical Society
American Chemical Society (ACS)
Citation: X-ray Diffraction, NMR Studies, and DFT Calculations of the Room and High Temperature Structures of Rubidium Cryolite, Rb3AlF6 / A. Rakhmatullin, F. Šimko, E. Véron et al. // Inorganic Chemistry. — 2020. — Vol. 59. — Iss. 9. — P. 6308-6318.
Abstract: A crystallographic approach incorporating multinuclear high field solid state NMR (SSNMR), X-ray structure determinations, TEM observation, and density functional theory (DFT) was used to characterize two polymorphs of rubidium cryolite, Rb3AlF6. The room temperature phase was found to be ordered and crystallizes in the Fddd (no. 70) space group with a = 37.26491(1) Å, b = 12.45405(4) Å, and c = 17.68341(6) Å. Comparison of NMR measurements and computational results revealed the dynamic rotations of the AlF6 octahedra. Using in situ variable temperature MAS NMR measurements, the chemical exchange between rubidium sites was observed. The β-phase, i.e., high temperature polymorph, adopts the ideal cubic double-perovskite structure, space group Fm3m, with a = 8.9930(2) Å at 600 °C. Additionally, a series of polymorphs of K3AlF6 has been further characterized by high field high temperature SSNMR and DFT computation. Copyright © 2020 American Chemical Society.
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85083848926
PURE ID: 12909975
ISSN: 0020-1669
metadata.dc.description.sponsorship: This study was financially supported by CAMPUS FRANCE (PHC STEFANIK project No. 31799NM), the Slovak bilateral project (No. SK-FR-2013-0039), and Slovak Grant Agencies (VEGA-2/0060/18, APVV-15-0738), and ITMS project (with code 313021T081) supported by Research & Innovation Operational Programme funded by the ERDF. For DFT calculations, we thank the “Centre de Calcul Scientifique en region Centre” (Orléans, France). We acknowledge the ICMN (Orléans, France) for access to their Transmission Electron Microscope. Financial support from the IR-RMN-THC Fr3050 CNRS for conducting the research is gratefully acknowledged. We thank also Dr. M. Suchomel and Dr. P. Florian for useful discussions.
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