Crystal Structures of Three Polymorphs of Cs<sub>3</sub>ScF<sub>6</sub> by Means of Solid-State NMR, X-Ray, and Neutron Diffraction
Three polymorphs were found to exist for Cs3ScF6 in the room temperature range of up to 280 °C. Two phase transitions were identified by differential scanning calorimetry (DSC) analyses at 92 and 196 °C upon heating. In situ high-temperature solid-state NMR, synchrotron and laboratory X-ray diffraction, and neutron powder diffraction were used for structural characterization. The crystal structure of the high-temperature (γ) phase adopts the cubic Fm3̅m (Z = 4) space group with a = 9.6048(7) Å at 250 °C. The other two polymorphs, α and β, have tetragonal symmetry with space groups I41/a (Z= 80) and I4/m (Z= 10), and lattice parameters are a = 21.15222(6) Å, c = 38.21648(8) Å and a = 15.0401(2) Å, c = 9.6341(2) Å at RT and 150 °C, respectively.
Authors
- Ilya B. Polovov (ORCID: https://orcid.org/0000-0002-3695-4442)
- František Šimko (ORCID: https://orcid.org/0000-0003-2390-1349)
- Emmanuelle Suard (ORCID: https://orcid.org/0000-0001-5966-5929)
- Мaxim S. Моlokeev (ORCID: https://orcid.org/0000-0002-8297-0945)
- Graham King (ORCID: https://orcid.org/0000-0003-1886-7254)
- Catherine Bessada (ORCID: https://orcid.org/0000-0002-9580-3900)
- Rinat Bakirov (ORCID: https://orcid.org/0000-0001-6693-1076)
- Mathieu Allix (ORCID: https://orcid.org/0000-0001-9317-1316)
- Aydar Rakhmatullin (ORCID: https://orcid.org/0000-0002-7328-5081)
- Konstantin V. Maksimtsev (ORCID: https://orcid.org/0000-0003-3561-2173)
Institutions
- Izhevsk State Technical University (RU)
- Ural Federal University (RU)
- Institute of Chemistry of the Slovak Academy of Sciences (SK)
- Slovak Academy of Sciences (SK)
- Institute of Physics and Technology (RU)
- Institute of Inorganic Chemistry of the Slovak Academy of Sciences (SK)
- Institut Laue-Langevin (FR)
- FZU ‒ Institute of Physics of the Academy of Sciences of the Czech Republic (CZ)
- Conditions Extrêmes et Matériaux Haute Température et Irradiation (FR)
- Siberian Federal University (RU)
- Canadian Light Source (Canada) (CA)
Publication Details
- Journal
- Crystal Growth & Design
- Published
- 2025-02-04
- DOI
- https://doi.org/10.1021/acs.cgd.4c01598
- Citations
- 2
- Primary Topic
- Inorganic Fluorides and Related Compounds
- Type
- article
- Field-Weighted Citation Impact
- 1.07
Funders
- U.S. Department of Energy
- Centre National de la Recherche Scientifique
- Vedecká Grantová Agentúra MŠVVaŠ SR a SAV
- Ural Federal University
- Ministry of Science and Higher Education of the Russian Federation
- Office of Science
- Argonne National Laboratory