Conditions Extrêmes et Matériaux : Haute Température et Irradiation

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F.Simko, A.Rakhmatullin, P.Florian, M.Kontrík, M.Korenko, Z.Netriová, V.Danielik, C.Bessada, '(Oxo)(Fluoro)‒Aluminates in KF‒Al2O3 System: Thermal Stability and Structural Correlation', Inorg. Chem. 56 (21) 13349–13359 (2017) doi:10.1021/acs.inorgchem.7b02105

Precise investigation of part of the phase diagram of KF–Al2O3 system was carried out in an experiment combining different techniques. Solidified mixtures of KF–Al2O3 have been studied by X-ray powder diffraction and high field solid state NMR spectroscopy over a wide range of compositions. In order to help with the interpretation of the NMR spectra of the solidified samples found as complex admixtures, we have synthesized the following pure compounds: KAlO2, K2Al22O34, α-K3AlF6, KAlF4, K2Al2O3F2. These compounds were then characterized using various solid state NMR techniques, including MQ-MAS and D-HMQC. NMR parameters of the pure compounds have been finally determined using first principle DFT calculations. The phase diagram of KF–Al2O3 with the alumina content up to 30 mol%, was determined by means of thermal analysis. Thermal analysis was also used for the description of the thermal stability of one synthesized compound, K2Al2O3F2.