Universität zu Köln

Ferjani, Hela ORCID: 0000-0001-8048-847X, Bechaieb, Rim, Gil, Diego M. and Klein, Axel ORCID: 0000-0003-0093-9619 (2025). The 1D Hybrid Material Allylimidazolium Iodoantimonate: A Combined Experimental and Theoretical Study. Inorganics, 13 (7). MDPI. ISSN 2304-6740

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Abstract

[Artikel-Nr. 243] The one-dimensional (1D) Sb(III)-based organic–inorganic hybrid perovskite (AImd)21∞[SbI5] (AImd = 1-allylimidazolium) crystallizes in the orthorhombic, centrosymmetric space group Pnma. The structure consists of corner-sharing [SbI6] 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 1∞[SbI5]2− 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.

Item Type:	Article
Creators:	Creators Email ORCID ORCID Put Code Ferjani, Hela UNSPECIFIED https://orcid.org/0000-0001-8048-847X UNSPECIFIED Bechaieb, Rim UNSPECIFIED UNSPECIFIED UNSPECIFIED Gil, Diego M. UNSPECIFIED UNSPECIFIED UNSPECIFIED Klein, Axel UNSPECIFIED https://orcid.org/0000-0003-0093-9619 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-800585
Identification Number:	10.3390/inorganics13070243
Journal or Publication Title:	Inorganics
Volume:	13
Number:	7
Number of Pages:	20
Date:	15 July 2025
Publisher:	MDPI
ISSN:	2304-6740
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Inorganic Chemistry
Subjects:	Chemistry and allied sciences
Uncontrolled Keywords:	Keywords Language iodoantimonate(III) ; one-dimensional hybrid perovskite ; X-ray diffraction ; morphology ; QTAIM ; NCI ; DFT benchmarking English
['eprint_fieldname_oa_funders' not defined]:	Publikationsfonds UzK
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/80058