Crystal structure, Hirshfeld surface analysis, optical properties and stability of organic-inorganic compound (C6H5CH2NH3)2(CH3CH3NH2)3Bi2Br11

A novel bismuth-based zero-dimensional organic-inorganic hybrid material (C6H5CH2NH3)2(CH3CH3NH2)3Bi2Br11 was synthesized by a hydrothermal method. The crystal structure, intermolecular interactions, chemical groups, chemical bond characterization, optical and thermal stability of the sample were systematically investigated by single crystal X-ray diffraction, powder X-ray diffraction, Hirshfeld surface analysis, field scanning electron microscopy, Fourier transform infrared spectrometer, Raman spectra, thermogravimetric analysis, and Ultraviolet–visible diffuse reflectance spectra. The results indicated that the (C6H5CH2NH3)2(CH3CH3NH2)3Bi2Br11 crystal displayed a triclinic crystal system with a P-1 space group at room temperature with a = 8.5290(4) Å, b = 14.2484(10) Å, c = 18.9386(10) Å, α = 94.418(5) °, β = 102.260(4) °, γ = 106.595(5) °, V = 2131.9(2) Å3, Z = 2, R1 = 0.0936, wR2 = 0.1536. The compound displayed typical zero-dimensional consisting of two benzylamine organic [C6H5CH2NH3]+ cations, three dimethylamine organic [CH3CH3NH2]+ cations and a corner-sharing dimer unit [Bi2Br11]5–. Infrared and Raman vibrational study indicates the presence of [CH3CH3NH2]+. The 2D fingerprint plot of Hirshfeld surface analysis shows that H⋯Br/Br⋯H (56.8 %) and H⋯H (31.4 %) are major contributions to the intermolecular contact of (C6H5CH2NH3)2(CH3CH3NH2)3Bi2Br11. The sample presented relatively perfect thermal stability up to 240 °C and a wide band gap of about 2.75 eV. It provides some reference value for exploring organic-inorganic hybrid materials with low toxicity and high thermal stability.