Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study : научное издание

Описание

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1021/acs.inorgchem.1c00485

Аннотация: 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 gПоказать полностьюroups 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.

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Издание

Журнал: Inorganic Chemistry

Выпуск журнала: Т. 60, 8

Номера страниц: 6016-6026

ISSN журнала: 00201669

Издатель: American Chemical Society

Персоны

  • Rakhmatullin A. (Conditions Extrêmes et Matériaux: Haute Température et Irradiation,CEMHTI,UPR 3079,CNRS,Université Orléans)
  • Chesneau E. (Conditions Extrêmes et Matériaux: Haute Température et Irradiation,CEMHTI,UPR 3079,CNRS,Université Orléans)
  • Bessada C. (Conditions Extrêmes et Matériaux: Haute Température et Irradiation,CEMHTI,UPR 3079,CNRS,Université Orléans)
  • Allix M. (Conditions Extrêmes et Matériaux: Haute Température et Irradiation,CEMHTI,UPR 3079,CNRS,Université Orléans)
  • Molokeev M.S. (Siberian Federal University)
  • King G. (Material and Chemical Sciences,Canadian Light Source)
  • Polovov I.B. (Department of Rare Metals and Nanomaterials,Institute of Physics and Technology,Ural Federal University)
  • Maksimtsev K.V. (Department of Rare Metals and Nanomaterials,Institute of Physics and Technology,Ural Federal University)
  • Suard E. (Institut Laue-Langevin)
  • Bakirov R. (Department of Technology of Mechanical Engineering and Instrument Making,Votkinsk Branch of Kalashnikov Izhevsk State Technical University)
  • Šimko F. (Centre of Excellence for Advanced Materials Application,CEMEA,Slovak Academy of Sciences)

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