Phase Formation and Phase Transformation of Chalcogenidometallates in Ionic Liquids

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The project aims at the formation of new chalcogenidometalate phases and their transformation into each other under ionothermal conditions via subtle influences on the reaction conditions (mainly T, used precursors, used ionic liquids, and additives). The target compounds comprise binary or multinary anionic substructures of the elemental combinations of the following groups (M = transition metal): 14/16, M/14/16 and 13/16. Networks of such elemental combinations are likely to show interesting materials properties by combining the electronic situation of semi-conductors with zeolite-like structural properties. As an extension, also group 14/15 and M/14/15 anionic moieties will be studied that may be useful precursors to novel metastable intermetallic phases. Preliminary studies indicate the appearance of intermediate phases with binary group 14/16 anions that only exist in a certain temperature range. For a deeper insight into the processes of formation and transformation, the stability versus metastability of the phases, and thus to gain a comprehensive understanding of the systems that have not yet been extensively explored under ionothermal conditions, we plan to apply high-level quantumchemical studies using DFT methods. The interaction within the priority program shall involve the exchange of knowledge and cooperation with several experimentally or theoretically working groups.