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Synthesis, crystal structure and alkaline pathways simulation of K3Na(Mo0.67Cr0.33O4)2 adopting glaserite structure-type

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Abstract

A new compound, K3Na(Mo0.67Cr0.33O4)2, had been synthesized using the flux method and characterized by single-crystal X-ray diffraction. The title compound could be considered as a new member of the Glaserite family. The crystal structure is built on (Mo/Cr)O4 tetrahedra sharing corners with NaO6 octahedra making a 2D formwork. The Mo6+ and Cr6+ cations are located at the same general site with occupancies of 0.67 and 0.37, respectively. The proposed structural model was supported by the bond valence sum and the charge distribution validation methods with suitable agreement factors. The experimental morphology of the single crystal determined by SEM technique and the simulated morphology from the crystallographic data have been reported. The simulation of the alkaline elements pathways migration by using the bond valence site energy model shows that the potassium atoms are blocked and only the sodium atoms can move. The estimated activation energy is about 1.45 eV. The crystal structure and the isosurfaces of migration of alkaline cations in crystal structure of the title compound and in the AIMIII(MoO4)2 (AI = alkaline; MIII = Fe3+, Cr3+, V3+, Al3+) compounds were compared.

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Acknowledgements

The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through research groups program under grant number R.G.P.2/175/43. The authors thank the Tunisian Ministry of Higher Education and Scientific Research for the funding of this work within the framework of the laboratory program contract (LR16CNRSM02).

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King Khalid University,Ministère de l’Enseignement Supérieur et de la Recherche Scientifique Tunisie.

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Authors and Affiliations

  1. Laboratory of Materials, Crystallochemistry and Applied Thermodynamics, Faculty of Sciences of Tunis, University of Tunis El Manar, 2092, El Manar II, Tunis, Tunisia

    Wassim Dridi, Riadh Marzouki & Mohamed Faouzi Zid

  2. Laboratory of Signal Image and Energy Mastery, Engineering National Higher School of Tunis, Tunis, Tunisia

    Amira Marzouki

  3. Laboratory of Valorization of Useful Materials, National Center of Materials Sciences Research, University of Carthage, Technopole Borj Cedria, BP 73, 8027, Soliman, Tunisia

    Youssef Ben Smida

  4. Chemistry Department, College of Science, King Khalid University, Abha, 61413, Saudi Arabia

    Ameni Brahmia & Riadh Marzouki

  5. Laboratoire des Matériaux et de l’Environnement pour le Développement Durable, LR18ES10, Université de Tunis El Manar, ISSBAT, 9, Avenue Dr. Zoheir Safi, 1068, Tunis, Tunisia

    Ameni Brahmia

  6. Chemistry Department, Faculty of Sciences of Sfax, University of Sfax, BP 1171, 3000, Sfax, Tunisia

    Riadh Marzouki

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  1. Wassim Dridi
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Dridi, W., Marzouki, A., Ben Smida, Y. et al. Synthesis, crystal structure and alkaline pathways simulation of K3Na(Mo0.67Cr0.33O4)2 adopting glaserite structure-type. J IRAN CHEM SOC 20, 751–761 (2023). https://doi.org/10.1007/s13738-022-02715-4

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