Atomic environments in relation to compound prediction

Predicting new materials and their physical properties is the most challenging objective for every scientist working in materials science. Experience, intuition and cooperation with others are the usual tools for the experimentalist looking for new materials. These generally undocumented empirical approaches prevented others from using these rules. Our main objective in this study was to collect these rules or regularities by analyzing all structural data. Combining these rules and regularities with theoretical and practical models should lead to our aim to limit the "scientific area" where solutions will be found. Therefore, in all structure prototypes for each atom in the asymmetrical unit we determined their corresponding Atomic Environment (AE). In doing so, we were able to define a limited number of Atomic Environment Types (AETs). With these AETs we could combine crystal structure data and its AE into coordination types. We also used Structure Stability or Quantum Structure Diagrams for the prediction of physical properties of compounds. In these plots physical properties are presented versus element property relations for compounds mainly having the same crystal structure. (C) 2000 Elsevier Science Ltd. All rights reserved.