Struktur-Eigenschaftsbeziehungen Mullit-ähnlicher Verbindungen mit einsamen Elektronenpaaren

在本项目中，应找出携带一个孤电子对（LEP）的莫来石型化合物在晶体结构和结构控制性能值上的异同。结构表征将通过衍射方法进行，结构的短程有序和效应使用光谱方法。这些化合物为研究具有和不具有lep的相提供了良好的模型体系。阳离子配位的立体化学畸变会影响许多物理化学性质，如相的热或机械行为。在改变莫来石型化合物的结构修饰的同时，性能可以改变到什么程度，以及创造具有不同连接形式的新相的可能性，这些都应该得到证明。结构上的重要问题是八面体链的变形和扭曲，以及与LEPs的立体化学活性相关的相互连接的建筑单元。将实验结果与量子化学建模的分析结果进行比较，有望取得重要的科学进展。这些DFT计算一方面用于描述LEP的影响，另一方面用于详细解释红外对拉曼光谱的影响。

In this project, similarities and differences in crystal structure and structure controlled property values of mullite-type compounds carrying a lone-electron pair (LEP) should be worked out. The structural characterization will be carried out by diffraction methods, the structural short range order and effects using spectroscopic methods. These compounds provide a good model system to investigate phases with and without LEPs. The stereochemical distortion of the cation coordination should influence a number of physicochemical properties like the thermal or mechanical behavior of the phases. It should be proven how far properties could be modified while changing the structural modification of mullite-type compounds as well as the possibility to create new phases with different forms of connectivity. Structurally important questions are the deformation and distortion of the octahedral chains as well as the interconnecting building units with respect to the stereochemical activity of the LEPs. An important scientific development is expected comparing the experimental results with the analysis results of quantum chemical modeling. These DFT calculations are used to describe the influence of the LEP on one hand and enable a detail interpretation of infrared on Raman spectra on the other hand.