One-dimensional Sb-based perovskite-like material: Synthesis, structural characterization, Hirshfeld surface analysis, vibrational, optical properties and DFT calculations

One-dimensional (1D) organic-inorganic hybrid perovskites have garnered significant interest because of their outstanding photoelectric properties. This study reports the synthesis and structural characterization of the novel antimony-based organic-inorganic hybrid material [Allylimidazolium]₂SbCl₅, (1), which crystallizes in the monoclinic C2/c space group with a one-dimensional [SbCl₅]^2- polymeric chain adopting a zigzag configuration through corner-sharing octahedra. Hydrogen bonds and π-stacking interactions play a fundamental function in stabilizing the crystal lattice, as confirmed by Hirshfeld surface analysis. Infrared (IR) and Raman spectroscopy validate the vibrational characteristics, while optical studies reveal UV–visible absorption with direct band gaps of 2.77 eV, indicating its semiconducting properties. Thermogravimetric Analysis (TGA) indicates that (1) maintains stability beyond 100 °C. [Allylimidazolium]₂SbCl₅ produces bluish-red dual-emission bands at 443 and 583 nm. Density Functional Theory (DFT) calculations offer valuable insights into the electronic structure, confirming a pronounced charge-transfer character, where the organic cation donates electrons, and the inorganic anion governs charge transport. Computational results show good agreement with experimental data, supporting the reliability of the theoretical analysis and providing insights into the electronic behavior of the material.