Principles and criteria for the choice and refinement of structural models in inorganic crystal chemistry

A hierarchical approach to the choice of the most probable structural models of a compound with a specified chemical composition and to the subsequent refinement of these models with the use of different methods is analyzed. Most attention is given to one of the first stages of the choice of the starting model (on the basis of the principles of total and local crystal electroneutrality) and to the solution of the problem of construction and determination of the bond graphs and connectivity matrices. Simple criteria for the most stable configurations of chemical bonds are introduced reasoning from the principles of minimum dissymmetrization and maximum informational entropy.