Structural, optical, thermal, and computational insights into the 1D antimony-based hybrid perovskite (C10H13N4)[SbI4]·H2O

Abstract

A new one-dimensional organic–inorganic hybrid antimony halide, (C₁₀H₁₃N₄)[SbI₄]·H₂O, was synthesized via a hydrothermal method and structurally characterized by single-crystal X-ray diffraction. The crystal structure comprises infinite [SbI₄]⁻ chains separated by protonated organic cations and lattice water molecules, forming a supramolecular architecture stabilized by hydrogen bonding and other noncovalent interactions. Phase purity was confirmed by powder X-ray diffraction. At the same time, Hirshfeld surface and intermolecular energy analyses reveal that electrostatic interactions and hydrogen bonding play a dominant role in the crystal packing. Vibrational properties investigated by FT-IR and Raman spectroscopy, supported by density functional theory calculations, confirm the structural integrity of both the organic and inorganic components. Optical studies show visible photoluminescence under UV excitation, and the optical band gap is estimated to be about 3.06 eV, while theoretical calculations predict a band gap close to 2.9 eV, indicating semiconducting behavior. Thermal analysis further demonstrates a well-defined multistep decomposition process consistent with the structural composition. These results highlight the structural stability and optoelectronic potential of this new antimony-based hybrid material.