High-temperature inorganic molecular species with polytopic bonds: I. Description in terms of potential energy surfaces

Nuclear distributions in complex inorganic molecules are described in terms of potential energy surfaces, calculated using a simple electrostatic model. The results of its application to the LiNC molecule agree satisfactorily with a priori quantum-mechanical calculations. Analysis of the data for CsNO₃, TIReO₄ and NaAlF₄ molecules leads to the conclusion that the polytopic nature of the bonds between the metal atom and the anion is the most important structural feature of these molecules. It is proposed that this behavior is a general feature of inorganic molecules of the type studied in this work.