Quantitative comparisons of structures

Abstract

Abstract Diagrams of the shortest selected non-bonding distances illustrating and measuring the structural differences have been employed for analysing polymorphs, isostructural crystals, and crystal structures at varied thermodynamical conditions. The diagrams efficiently compare the interatomic, intermolecular or interionic distances, describe quantitatively the crystal packings, and facilitate finding the molecular or ionic features responsible for the formation of polymorphs, isostructural crystals, or strains induced by changes of temperature or pressure. It appears as an immediate conclusion from comparing the interactions in a series of polymorphs and isostructural crystals, that the close packing rule plays the crucial role for the formation of these structures.