The 1D Hybrid Material Allylimidazolium Iodoantimonate: A Combined Experimental and Theoretical Study

The 1D Hybrid Material Allylimidazolium Iodoantimonate: A Combined Experimental and Theoretical Study

The one-dimensional (1D) Sb(III)-based organic–inorganic hybrid perovskite (AImd)<sub>2</sub><sup>1</sup><sub>∞</sub>[SbI<sub>5</sub>] (AImd = 1-allylimidazolium) crystallizes in the orthorhombic, centrosymmetric space group <i>P</i>nma. Th...

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Bibliographic Details
Main Authors:	Hela Ferjani, Rim Bechaieb, Diego M. Gil, Axel Klein
Format:	Article
Language:	English
Published:	MDPI AG 2025-07-01
Series:	Inorganics
Subjects:	iodoantimonate(III) one-dimensional hybrid perovskite X-ray diffraction morphology QTAIM NCI
Online Access:	https://www.mdpi.com/2304-6740/13/7/243
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Summary:	The one-dimensional (1D) Sb(III)-based organic–inorganic hybrid perovskite (AImd)<sub>2</sub><sup>1</sup><sub>∞</sub>[SbI<sub>5</sub>] (AImd = 1-allylimidazolium) crystallizes in the orthorhombic, centrosymmetric space group <i>P</i>nma. The structure consists of corner-sharing [SbI<sub>6</sub>] octahedra forming 1D chains separated by allylimidazolium cations. Void analysis through Mercury CSD software confirmed a densely packed lattice with a calculated void volume of 1.1%. Integrated quantum theory of atoms in molecules (QTAIM) and non-covalent interactions index (NCI) analyses showed that C–H···I interactions between the cations and the <sup>1</sup><sub>∞</sub>[SbI<sub>5</sub>]<sup>2−</sup> network predominantly stabilize the supramolecular assembly followed by N–H···I hydrogen bonds. The calculated growth morphology (GM) model fits very well to the experimental morphology. UV–Vis diffuse reflectance spectroscopy allowed us to determine the optical band gap to 3.15 eV. Density functional theory (DFT) calculations employing the B3LYP, CAM-B3LYP, and PBE0 functionals were benchmarked against experimental data. CAM-B3LYP best reproduced Sb–I bond lengths, while PBE0 more accurately captured the HOMO–LUMO gap and the associated electronic descriptors. These results support the assignment of an inorganic-to-organic [Sb–I] → π* charge-transfer excitation, and clarify how structural dimensionality and cation identity shape the material’s optoelectronic properties.
ISSN:	2304-6740