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Theoretical and Experimental Exploration of the Energy Landscape of the Quasi-Binary Cesium Chloride/Lithium Chloride System

MPG-Autoren
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Pentin,  I. V.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Nuss,  J.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Quantum Materials (Hidenori Takagi), Max Planck Institute for Solid State Research, Max Planck Society;

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Schön,  J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen,  M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Zitation

Pentin, I. V., Saltykov, V., Nuss, J., Schön, J. C., & Jansen, M. (2012). Theoretical and Experimental Exploration of the Energy Landscape of the Quasi-Binary Cesium Chloride/Lithium Chloride System. Chemistry - A European Journal, 18(12), 3559-3565.


Zitierlink: https://hdl.handle.net/21.11116/0000-000E-C209-D
Zusammenfassung
As a case study, the energy landscape of the cesium chloride/lithium chloride system was investigated by combining theoretical and experimental methods. Global optimization for many compositions of this quasi-binary system gave candidates for possible modifications that constitute promising targets for subsequent syntheses based on solid-state reactions. Owing to the synergetic and complementary nature of the computational and experimental approaches, a substantially better efficiency of exploration was achieved. Several new phases were found in this system, for the compositions CsLiCl2 and CsLi2Cl3, and their thermodynamic ranking with respect to the already-known phases was clarified. In particular, the new CsLiCl2 modification was shown to be the low-temperature phase, whilst the already-known modification for this composition corresponded to a high-temperature phase. Based on these results, an improved cesium chloride/lithium chloride phase diagram was derived, and this approach points the way to more rational and more efficient solid-state synthesis.