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Inorg Chem. 2017 Nov 6;56(21):13349-13359. doi: 10.1021/acs.inorgchem.7b02105.

(Oxo)(Fluoro)-Aluminates in KF-Al2O3 System: Thermal Stability and Structural Correlation.

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Institute of Inorganic Chemistry, Slovak Academy of Sciences , 845 36 Bratislava, Slovakia.
Conditions Extrêmes ét Materiaux: Haute Température et Irradiation, UPR 3079-CNRS Univ. Orléans 450 71, Orléans, France.
Faculty of Chemical and Food Technology, Slovak University of Technology , Radlinského 9, 812 37 Bratislava, Slovakia.


Precise investigation of part of the phase diagram of KF-Al2O3 system was performed in an experiment combining different techniques. Solidified mixtures of KF-Al2O3 were studied by X-ray powder diffraction and high-field solid-state NMR spectroscopy over a wide range of compositions. To help with the interpretation of the NMR spectra of the solidified samples found as complex admixtures, we synthesized the following pure compounds: KAlO2, K2Al22O34, α-K3AlF6, KAlF4, and K2Al2O3F2. These compounds were then characterized using various solid-state NMR techniques, including MQ-MAS and D-HMQC. NMR parameters of the pure compounds were finally determined using first-principles density functional theory 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.

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