Phase Formation and Phase Transformation of Chalcogenidometallates in Ionic Liquids

该项目旨在通过对反应条件(主要是T、用过的前体、用过的离子液体和添加剂)的微妙影响，在离子热条件下形成新的硫属金属酸盐相并相互转化。目标化合物包括以下基团(M=过渡金属)的二元或多元阴离子亚结构：14/16、M/14/16和13/16。这些元素组合的网络可能通过将半导体的电子状态与沸石类结构性质相结合而显示出有趣的材料性质。作为延伸，还将研究14/15族和M/14/15族阴离子部分，它们可能是新的亚稳金属间化合物的有用先驱体。初步研究表明，存在于一定温度范围内的具有14/16二元组阴离子的中间相的出现。为了更深入地了解相的形成和转变过程、相的稳定性和亚稳性，从而全面了解在离子热条件下尚未广泛探索的体系，我们计划使用DFT方法进行高水平的量子化学研究。优先方案内的互动应包括与几个实验或理论工作组进行知识交流和合作。

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.