Crystal Structures of Three Polymorphs of Cs3ScF6 by Means of Solid-State NMR, X-Ray, and Neutron Diffraction

IF 3.2 2区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Crystal Growth & Design Pub Date : 2025-02-04 DOI:10.1021/acs.cgd.4c0159810.1021/acs.cgd.4c01598

Aydar Rakhmatullin*, Graham King, Maxim S. Molokeev, Ilya B. Polovov, Konstantin V. Maksimtsev, Emmanuelle Suard, Rinat Bakirov, František Šimko, Catherine Bessada and Mathieu Allix,

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Abstract

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.

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来源期刊

Crystal Growth & Design 化学-材料科学：综合

CiteScore

6.30

自引率

10.50%

发文量

650

审稿时长

1.9 months

期刊介绍： The aim of Crystal Growth & Design is to stimulate crossfertilization of knowledge among scientists and engineers working in the fields of crystal growth, crystal engineering, and the industrial application of crystalline materials. Crystal Growth & Design publishes theoretical and experimental studies of the physical, chemical, and biological phenomena and processes related to the design, growth, and application of crystalline materials. Synergistic approaches originating from different disciplines and technologies and integrating the fields of crystal growth, crystal engineering, intermolecular interactions, and industrial application are encouraged.