Atomic environments in relation to compound prediction

Abstract

Predicting new materials and their respective physical properties is the most challenging objective for every scientist working in materials science. The main objective of this study was to collect together as many as possible of the rules or regularities by analyzing all the available published structural data. We analyze the crystal structure of all intermetallic structure prototypes for their geometrical correctness and, by doing so, we also determine for each atom in the asymmetrical unit - the atomic environment. After completion of this analysis, we are able to define a limited number of "most-frequently-occurring" atomic environment types (AETs). It was then relatively easy to combine crystal structure data and AETs into coordination prototypes which resulted in a large decrease in the number of structure prototypes. We introduce how the AET analysis is done and present some results for the intermetallic compounds. We present some quantum structure diagrams which were used to predict new materials.