ORIGINAL PAPER A New Anionic Structure Type Of Chlorobismuthate Salt: X-ray Characterization, DFT, Optical and Dielectric Properties of (C 4 H 10 N) 8 [Bi 2 Cl 11 ][BiCl 6 ]2H 2 O Zeineb Ouerghi 1 • Mohamed Amine Fersi 2 • Slim Elleuch 3 • Thierry Roisnel 4 • Abdelhak Othmani 5 • Riadh Kefi 1 Received: 18 December 2019 / Published online: 19 March 2020 Ó Springer Science+Business Media, LLC, part of Springer Nature 2020 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 Bi 2 Cl 11 and mononuclear BiCl 6 anions coexisting together in the same structure. The anionic framework is connected to water molecules by O–H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 photo- luminescence 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 00 ) with log(x) was found to follow the empirical law, e 00 =Bxm(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. Electronic supplementary material The online version of this article (https://doi.org/10.1007/s10876-020-01776-w) con- tains supplementary material, which is available to autho- rized users. & Riadh Kefi Riadh.kef@yahoo.com 1 Laboratoire de Chimie des Mate ´riaux, Universite ´ de Carthage, Faculte ´ des Sciences de Bizerte, Zarzouna, 7021 Bizerte, Tunisia 2 Laboratory of Spectroscopic Characterization and Optics of Materials, BP1171, 3018 Sfax, Tunisia 3 Laboratoire de Physique Applique ´e, Faculte ´ des Sciences de Sfax, Universite ´ de Sfax, Route de Soukra km 3.5, BP 1171, 3018 Sfax, Tunisia 4 Institut des Sciences Chimiques de Rennes UMR6226, CNRS, Universite ´ de Rennes 1, Campus de Beaulieu, 35042 Rennes Cedex, France 5 LR01 ES15, Laboratoire de Physique des Mate ´riaux : Structure et Proprie ´te ´s, Universite ´ de Carthage, Faculte ´ des Sciences de Bizerte, Zarzouna, 7021 Bizerte, Tunisia 123 Journal of Cluster Science (2021) 32:179–191 https://doi.org/10.1007/s10876-020-01776-w