Characterization\nof a New Hybrid Compound (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sub>2</sub>ZnCl<sub>4</sub>·2Cl:\nX‑ray Structure, Hirshfeld\nSurface, Vibrational, Thermal Stability, Di

A novel\norganic–inorganic material (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sub>2</sub>ZnCl<sub>4</sub>·2Cl\nwas synthesized\nvia a slow evaporation approach and subjected to extensive characterization.\nTechniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface\nexamination, IR/Raman spectroscopy, thermal behavior (TG/DTG/SDTA\nand DSC), and electric and dielectric studies were applied. Examination\nof the crystal structure reveals that the synthesized material adopts\na monoclinic system, particularly belonging to the <i>P</i>2<sub>1</sub>/<i>c</i> space group with unit cell parameters <i>a</i> = 11.7274(3) Å, <i>b</i> = 6.2155(2) Å, <i>c</i> = 25.7877(8) Å, β = 94.27(1)°, <i>V</i> = 1874.50(4) Å<sup>3</sup>, and <i>Z</i> = 4. Purity confirmation was established via powder X-ray diffraction\nanalysis. Composition verification was conducted using semiquantitative\nEDXS analysis. The asymmetric unit comprises isolated tetrachlorozincate\n[ZnCl<sub>4</sub>]<sup>2–</sup> anions, two (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sup>2+</sup> organic cations, and two free\nchlorine atoms, forming a 0D anionic network. N–H···Cl\nand N–H···N hydrogen bonding combined to form\na 2D hydrogen-bonded network, maintaining crystal stability. Hirshfeld\nsurface analysis elucidated intermolecular interactions, supported\nby 2D fingerprint plots. IR and Raman spectra analysis corroborated\ncompound characteristics at room temperature. Thermal analysis revealed\ntwo phase transitions at 343 and 358 K, consistent with dielectric\nstudies. Impedance spectroscopy highlighted the compound’s\nelectrical properties, confirming thermal transitions. Conductivity\nstudies exhibited an Arrhenius behavior. Frequency-dependent dielectric\nconstant variations and modulus studies underscored grain and grain\nboundary effects, confirming the effective protonic conduction in\nthe material.

Publication Details

Journal
Figshare
Published
2024-11-20
DOI
https://doi.org/10.1021/acsomega.4c06685.s001
Primary Topic
Perovskite Materials and Applications
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article
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article

Characterization\nof a New Hybrid Compound (C3H8N6)2ZnCl4·2Cl:\nX‑ray Structure, Hirshfeld\nSurface, Vibrational, Thermal Stability, Di

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Perovskite Materials and Applications
article

Characterization\nof a New Hybrid Compound (C3H8N6)2ZnCl4·2Cl:\nX‑ray Structure, Hirshfeld\nSurface, Vibrational, Thermal Stability, Di

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Abstract

A novel\norganic–inorganic material (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sub>2</sub>ZnCl<sub>4</sub>·2Cl\nwas synthesized\nvia a slow evaporation approach and subjected to extensive characterization.\nTechniques involving X-ray diffraction, SEM/EDX, Hirshfeld surface\nexamination, IR/Raman spectroscopy, thermal behavior (TG/DTG/SDTA\nand DSC), and electric and dielectric studies were applied. Examination\nof the crystal structure reveals that the synthesized material adopts\na monoclinic system, particularly belonging to the <i>P</i>2<sub>1</sub>/<i>c</i> space group with unit cell parameters <i>a</i> = 11.7274(3) Å, <i>b</i> = 6.2155(2) Å, <i>c</i> = 25.7877(8) Å, β = 94.27(1)°, <i>V</i> = 1874.50(4) Å<sup>3</sup>, and <i>Z</i> = 4. Purity confirmation was established via powder X-ray diffraction\nanalysis. Composition verification was conducted using semiquantitative\nEDXS analysis. The asymmetric unit comprises isolated tetrachlorozincate\n[ZnCl<sub>4</sub>]<sup>2–</sup> anions, two (C<sub>3</sub>H<sub>8</sub>N<sub>6</sub>)<sup>2+</sup> organic cations, and two free\nchlorine atoms, forming a 0D anionic network. N–H···Cl\nand N–H···N hydrogen bonding combined to form\na 2D hydrogen-bonded network, maintaining crystal stability. Hirshfeld\nsurface analysis elucidated intermolecular interactions, supported\nby 2D fingerprint plots. IR and Raman spectra analysis corroborated\ncompound characteristics at room temperature. Thermal analysis revealed\ntwo phase transitions at 343 and 358 K, consistent with dielectric\nstudies. Impedance spectroscopy highlighted the compound’s\nelectrical properties, confirming thermal transitions. Conductivity\nstudies exhibited an Arrhenius behavior. Frequency-dependent dielectric\nconstant variations and modulus studies underscored grain and grain\nboundary effects, confirming the effective protonic conduction in\nthe material.

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Perovskite Materials and Applications
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