Crystal structure, Hirshfeld surface analysis, optical properties and stability of organic-inorganic compound (C₆H₅CH₂NH₃)₂(CH< sub>3CH₃NH₂)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) angstrom, b = 14.2484(10) angstrom, c = 18.9386(10) angstrom, alpha = 94.418(5) degrees, beta = 102.260(4) degrees, gamma = 106.595(5) degrees, V = 2131.9(2) angstrom 3, Z = 2, R1 = 0.0936, wR2 = 0.1536. The compound displayed typical zerodimensional 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 HMIDLINE HORIZONTAL ELLIPSISBr/ BrMIDLINE HORIZONTAL ELLIPSISH (56.8 %) and HMIDLINE HORIZONTAL ELLIPSISH (31.4 %) are major contributions to the intermolecular contact of (C6H5CH2NH3)2(CH3CH3NH2)3Bi2Br11. The sample presented relatively perfect thermal stability up to 240 degrees 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.