Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study
| Autor: | Ilya B. Polovov, František Šimko, Rinat Bakirov, Graham King, Maxim S. Molokeev, Mathieu Allix, Emmanuelle Suard, Catherine Bessada, Aydar Rakhmatullin, Konstantin Maksimtsev, Erwan Chesneau |
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| Rok vydání: | 2021 |
| Předmět: |
010405 organic chemistry
Chemistry Neutron diffraction Space group Crystal structure 010402 general chemistry 01 natural sciences 0104 chemical sciences Inorganic Chemistry Crystallography Tetragonal crystal system Solid-state nuclear magnetic resonance Electron diffraction Density functional theory Physical and Theoretical Chemistry Isostructural |
| Zdroj: | Inorganic Chemistry. 60:6016-6026 |
| ISSN: | 1520-510X 0020-1669 |
| DOI: | 10.1021/acs.inorgchem.1c00485 |
| Popis: | 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) A, c = 36.5160(0) A and a = 14.4093(2) A, c = 9.2015(1) A at RT and 187 °C, respectively. The high-temperature (γ) structure is cubic space group Fm3m (Z = 4) with a = 9.1944(1) A at 250 °C. The temperatures of the phase transitions were measured at 141 and 201 °C. The three α, β, and γ Rb3ScF6 phases are isostructural with the α, β, and δ forms 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. |
| Databáze: | OpenAIRE |
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