New semiconductor halocadmate [CdnXm](2n–m) crystal structure, molecular conformation and theoretical investigations

The new chemical compound (C6H5ClF3N2)3[Cd2Cl7] has been crystallized as an organic-inorganic hybrid. This structure is one of the rarely known examples, with exhibiting both [CdCl3]1- and [CdCl4]2- anionic environments. Two layers of mono-protoned fluoro organic cations orientated into preferred intermolecular and intramolecular A-H ….X (A ​= ​N,C and X ​= ​Cl,F) hydrogen bonds separate the one-dimensional inorganic zigzag chain [Cd2Cl7]3-. To better understand the cohesion and interactions within the crystal, an examination has been made using the Hirshfeld surface analysis method, as well as another method which is topological analysis using Atom In Molecules (AIM) theory which was carried out to find the Bond Critical Point (BCP). In addition, this compound has been theoretically studied using DFT calculations, in order to examine its compatibility with the experimental results and which may be a means of verifying the homogeneity and purity of the synthesized compound. An experimental studies with infrared (FT-IR) and Raman spectroscopy are used to conduct and discuss the vibration modes of the existing groups in this new salt, this experimental study is compared to the theory. The energy gap, which is Eg ​= ​3.64 ​eV and the UV–visible absorption spectra were used which enabled us to determine the nature of the material in question and is a semiconductor. The emission of this compound covers a significant portion of the visible light spectrum. [Display omitted] •A new compound (C6 H5N2ClF3)3 Cd2Cl7 was synthesized at room Temperature.•One-dimensional zigzag inorganic chain created by ‎a succession of [Cd2Cl6]2- octahedra and [Cd2Cl5]- ​pyramidal squares.•FTIR and Raman studies have been reported with DFT showing the presence of the studied chemical skeleton.•Optimized geometry, Hirshfeld surface analysis, Topological analysis and the void surface had been made.•The optic Study shows that this compound had Eg ​= ​3.64 ​eV, it is considered like a semi conductor.