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The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons213699

Curtarolo,  Stefano
Department of Mechanical Engineering and Materials Science, Duke University;
Center for Materials Genomics, Duke University;
Theory, Fritz Haber Institute, Max Planck Society;

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Zitation

Hever, A., Oses, C., Curtarolo, S., Levy, O., & Natan, A. (2018). The Structure and Composition Statistics of 6A Binary and Ternary Crystalline Materials. Inorganic Chemistry, 57(2), 653-667. doi:10.1021/acs.inorgchem.7b02462.


Zitierlink: http://hdl.handle.net/21.11116/0000-0000-784B-6
Zusammenfassung
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an important subset of the solid compounds, i.e., binary and ternary compounds of the 6A column oxides, sulfides and selenides. It contains an analysis of these compounds, including the prevalence of various structure types, their symmetry properties, compositions, stoichiometries and unit cell sizes. It is found that these compound families include preferred stoichiometries and structure types that may reflect both their specific chemistry and research bias in the available empirical data. Identification of nonoverlapping gaps and missing stoichiometries in these structure populations may be used as guidance in the search for new materials.