Computer-assisted structure simulation, synthesis, and phase formation of molybdophosphates A1−x Zr2(PO4 3−x (MoO4)x (A is an alkali metal) |
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| Authors: | M. V. Sukhanov V. I. Pet’kov V. S. Kurazhkovskaya N. N. Eremin V. S. Urusov |
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| Affiliation: | (1) Nizhni Novgorod State University, pr. Gagarina 23/5, Nizhni Novgorod, 630950, Russia;(2) Moscow State University, Vorob’evy gory, Moscow, 119992, Russia |
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| Abstract: | Structure simulation is performed for molybdophates of variable composition A1?x Zr2(PO4)3?x (MoO4)x, where A is Na (0≤x≤0.6), K (0≤x≤0.6), K (0≤x≤0.3), Rb (0≤x≤0.2), or Cs (0≤x≤0.1), using the minimization of the interatomic interaction energy; these molybdophosphates crystallize in the NaZr2(PO4)3 (NZP) structure type. The results of the computer-assisted structure simulation are verified by the synthesis of the molybdophosphates and their characterization by X-ray powder diffraction and IR spectroscopy. The crystallization field of the NZP molybdophosphate shrinks as the alkali cation size increases. The key factors that govern the stability of the NZP structure in alkali zirconium molybdophosphates are determined. |
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