Please use this identifier to cite or link to this item:
|Title:||Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study|
Molokeev, M. S.
Polovov, I. B.
Maksimtsev, K. V.
|Publisher:||American Chemical Society|
American Chemical Society (ACS)
|Citation:||Polymorphs 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.|
|Abstract:||The 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.|
DENSITY FUNCTIONAL THEORY
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY
HIGH FIELD SOLID STATE NMR
X-RAY AND NEUTRON DIFFRACTION
|metadata.dc.description.sponsorship:||For 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.|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.