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dc.contributor.authorRakhmatullin, A.en
dc.contributor.authorMolokeev, M. S.en
dc.contributor.authorKing, G.en
dc.contributor.authorPolovov, I. B.en
dc.contributor.authorMaksimtsev, K. V.en
dc.contributor.authorChesneau, E.en
dc.contributor.authorSuard, E.en
dc.contributor.authorBakirov, R.en
dc.contributor.authorŠimko, F.en
dc.contributor.authorBessada, C.en
dc.contributor.authorAllix, M.en
dc.date.accessioned2022-05-12T08:24:08Z-
dc.date.available2022-05-12T08:24:08Z-
dc.date.issued2021-
dc.identifier.citationPolymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study / A. Rakhmatullin, M. S. Molokeev, G. King et al. // Inorganic Chemistry. — 2021. — Vol. 60. — Iss. 8. — P. 6016-6026.en
dc.identifier.issn0020-1669-
dc.identifier.otherAll Open Access, Green3
dc.identifier.urihttp://elar.urfu.ru/handle/10995/111858-
dc.description.abstractThe crystal structures of three polymorphs of Rb3ScF6 have been determined through a combination of synchrotron, laboratory X-ray, and neutron powder diffraction, electron diffraction, and multinuclear high-field solid-state NMR studies. The room temperature (RT; α) and medium-temperature (β) structures are tetragonal, with space groups I41/a (Z = 80) and I4/m (Z = 10) and lattice parameters a = 20.2561(4) Å, c = 36.5160(0) Å and a = 14.4093(2) Å, c = 9.2015(1) Å at RT and 187 °C, respectively. The high-temperature (γ) structure is cubic space group Fm3¯ m (Z = 4) with a = 9.1944(1) Å at 250 °C. The temperatures of the phase transitions were measured at 141 and 201 °C. The three α, β, and γRb3ScF6 phases are isostructural with the α, β, and δforms of the potassium cryolite. Detailed structural characterizations were performed by density functional theory as well as NMR. In the case of the β polymorph, the dynamic rotations of the ScF6 octahedra of both Sc crystallographic sites have been detailed. © 2021 American Chemical Society.en
dc.description.sponsorshipFor DFT calculations, we thank the “Centre de Calcul Scientifique en region Centre” (Orléans, France). We acknowledge the Interface, Confinement, Materials and Nanostructures (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. This study was also financially supported by VEGA-2/0060/18 and ITMS project (code 313021T081, Research & Innovation Operational Programme funded by the ERDF). We thank also Dr. F. Vivet, Dr. F. Fayon, and Dr. D. Massiot for useful discussions.en
dc.format.mimetypeapplication/pdfen
dc.language.isoenen
dc.publisherAmerican Chemical Societyen1
dc.publisherAmerican Chemical Society (ACS)en
dc.rightsinfo:eu-repo/semantics/openAccessen
dc.sourceInorg. Chem.2
dc.sourceInorganic Chemistryen
dc.subjectCRYSTAL STRUCTUREen
dc.subjectDENSITY FUNCTIONAL THEORYen
dc.subjectLIGHT POLARIZATIONen
dc.subjectNUCLEAR MAGNETIC RESONANCE SPECTROSCOPYen
dc.subjectRUBIDIUM COMPOUNDSen
dc.subjectX RAYSen
dc.subjectCRYSTALLOGRAPHIC SITESen
dc.subjectDYNAMIC ROTATIONen
dc.subjectHIGH FIELD SOLID STATE NMRen
dc.subjectHIGH TEMPERATUREen
dc.subjectMEDIUM TEMPERATUREen
dc.subjectPOTASSIUM CRYOLITESen
dc.subjectSTRUCTURAL CHARACTERIZATIONen
dc.subjectX-RAY AND NEUTRON DIFFRACTIONen
dc.subjectFLUORINE COMPOUNDSen
dc.titlePolymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Studyen
dc.typeArticleen
dc.typeinfo:eu-repo/semantics/articleen
dc.typeinfo:eu-repo/semantics/submittedVersionen
dc.identifier.scopus85105087787-
local.contributor.employeeRakhmatullin, A., Conditions Extrêmes et Matériaux: Haute Température et Irradiation, CEMHTI, UPR 3079, CNRS, Université Orléans, Orléans, 45071, France; Molokeev, M.S., Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center Krasnoyarsk Science Center, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation, Siberian Federal University, Krasnoyarsk, 660041, Russian Federation; King, G., Material and Chemical Sciences, Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK S7N 2V3, Canada; Polovov, I.B., Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, 19 Mira strasse, Ekaterinburg, 620002, Russian Federation; Maksimtsev, K.V., Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, 19 Mira strasse, Ekaterinburg, 620002, Russian Federation; Chesneau, E., Conditions Extrêmes et Matériaux: Haute Température et Irradiation, CEMHTI, UPR 3079, CNRS, Université Orléans, Orléans, 45071, France; Suard, E., Institut Laue-Langevin, Grenoble 9, F-38042, France; Bakirov, R., Department of Technology of Mechanical Engineering and Instrument Making, Votkinsk Branch of Kalashnikov Izhevsk State Technical University, 1 Shuvalova Strasse, Votkinsk, 427000, Russian Federation; Šimko, F., Institute of Inorganic Chemistry, Slovak Academy of Sciences, 1Dúbravská cesta 9, Bratislava, 84536, Slovakia, Centre of Excellence for Advanced Materials Application, CEMEA, Slovak Academy of Sciences, Dúbravská cesta 5807/9, Bratislava, 84511, Slovakia; Bessada, C., Conditions Extrêmes et Matériaux: Haute Température et Irradiation, CEMHTI, UPR 3079, CNRS, Université Orléans, Orléans, 45071, France; Allix, M., Conditions Extrêmes et Matériaux: Haute Température et Irradiation, CEMHTI, UPR 3079, CNRS, Université Orléans, Orléans, 45071, Franceen
local.description.firstpage6016-
local.description.lastpage6026-
local.issue8-
local.volume60-
local.contributor.departmentConditions Extrêmes et Matériaux: Haute Température et Irradiation, CEMHTI, UPR 3079, CNRS, Université Orléans, Orléans, 45071, France; Laboratory of Crystal Physics, Kirensky Institute of Physics, Federal Research Center Krasnoyarsk Science Center, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk, 660036, Russian Federation; Siberian Federal University, Krasnoyarsk, 660041, Russian Federation; Material and Chemical Sciences, Canadian Light Source, 44 Innovation Boulevard, Saskatoon, SK S7N 2V3, Canada; Department of Rare Metals and Nanomaterials, Institute of Physics and Technology, Ural Federal University, 19 Mira strasse, Ekaterinburg, 620002, Russian Federation; Institut Laue-Langevin, Grenoble 9, F-38042, France; Department of Technology of Mechanical Engineering and Instrument Making, Votkinsk Branch of Kalashnikov Izhevsk State Technical University, 1 Shuvalova Strasse, Votkinsk, 427000, Russian Federation; Institute of Inorganic Chemistry, Slovak Academy of Sciences, 1Dúbravská cesta 9, Bratislava, 84536, Slovakia; Centre of Excellence for Advanced Materials Application, CEMEA, Slovak Academy of Sciences, Dúbravská cesta 5807/9, Bratislava, 84511, Slovakiaen
local.identifier.pure21866832-
local.identifier.eid2-s2.0-85105087787-
local.identifier.pmid33825461
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