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Multinuclear solid-state 1H, 27Al, and 93Nb NMR experiments and DFT calculations were carried out for structural
characterization of alumina-supported niobium oxide catalysts with high niobium content following an every stage in the catalyst preparation. It was found that the first stage of the impregnation procedure plays a key role in determining the catalyst structure and acidity. In order to monitor the presence in catalysts of aluminum niobate phase, AlNbO4, a series of 27Al and 93Nb NMR experiments was performed for several different individual AlNbO4 samples. Aluminum and niobium NMR parameters were determined for AlNbO4, which crystal structure contains two different crystallographic sites for each element. The compound was investigated through a combination of experimental 93Nb and 27Al NMR spectroscopy methods at several magnetic field strengths (9.4, 11.7, 19.4, and 21.1 T) and complemented by ab initio quantum chemical calculations of NMR parameters for these nuclei. The chemical shielding and the quadrupole coupling tensor parameters were determined for both 93Nb and 27Al.