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A New Anionic Structure Type Of Chlorobismuthate Salt: X-ray Characterization, DFT, Optical and Dielectric Properties of (C4H10N)(8)[Bi2Cl11][BiCl6]center dot 2H(2)O

Abstract : In recent years, attributed to their excellent anionic structure diversity, halogenobismuthate(III) materials have been a popular research direction. Apart from their interesting structural motifs, such hybrids often demonstrate potentially valuable properties such as luminescence and optoelectronics. Herein, we report the study of the first chlorobismuthate(III) hybrid compound involving discrete binuclear Bi2Cl11 and mononuclear BiCl6 anions coexisting together in the same structure. The anionic framework is connected to water molecules by O-H center dot center dot center dot Cl hydrogen bonds to build a corrugate chain spreading in the (111) direction. The intermolecular interactions were examined using Hirshfeld surfaces. The vibrational properties were investigated using the IR absorption spectroscopy. The optical study revealed the absorption and photoluminescence properties of the compound. Theoretical investigations were undertaken by means of DFT and TDDFT calculations on a suitably chosen cluster. A good agreement was found between calculations and experimental results leading to consistent vibrational and optical features assignments. The thermal behaviour was discussed. The variation of the dielectric loss log(e '') with log(omega) was found to follow the empirical law, e '' = B omega m(T). The dependence of the exponent m(T) on temperature, suggested that the correlated barrier hopping "CBH" and the non-overlapping small polaron tunneling "NSPT" are the appropriate models for the conduction mechanism. [GRAPHICS] .
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https://hal-univ-rennes1.archives-ouvertes.fr/hal-02562372
Contributor : Laurent Jonchère <>
Submitted on : Monday, May 4, 2020 - 3:44:20 PM
Last modification on : Friday, July 10, 2020 - 4:09:52 PM

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Zeineb Ouerghi, Mohamed Amine Fersi, Slim Elleuch, Thierry Roisnel, Abdelhak Othmani, et al.. A New Anionic Structure Type Of Chlorobismuthate Salt: X-ray Characterization, DFT, Optical and Dielectric Properties of (C4H10N)(8)[Bi2Cl11][BiCl6]center dot 2H(2)O. Journal of Cluster Science, Springer Verlag, 2020, ⟨10.1007/s10876-020-01776-w⟩. ⟨hal-02562372⟩

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