采用水热法合成了一种新型铋基零维有机-无机杂化材料(C 6 H 5 CH 2 NH 3 ) 2 (CH 3 CH 3 NH 2 ) 3 Bi 2 Br 11 。通过单晶X射线衍射、粉末X射线衍射、赫什菲尔德表面分析、场扫描电子显微镜、傅里叶变换红外等手段系统研究了样品的晶体结构、分子间相互作用、化学基团、化学键表征、光学和热稳定性。光谱仪、拉曼光谱、热重分析和紫外-可见漫反射光谱。结果表明(C 6 H 5 CH 2 NH 3 ) 2 (CH 3 CH 3 NH 2 ) 3 Bi 2 Br 11晶体在室温下呈现P-1空间群的三斜晶系,a = 8.5290( 4) 埃, b = 14.2484(10) 埃, c = 18.9386(10) 埃, α = 94.418(5) °, β = 102.260(4) °, γ = 106.595(5) °, V = 2131.9(2) Å 3,Z = 2,R 1 = 0.0936,w R 2 = 0.1536。该化合物表现出典型的零维结构,由两个苄胺有机[C 6 H 5 CH 2 NH 3 ] +阳离子、三个二甲胺有机[CH 3 CH 3 NH 2 ] +阳离子和一个共享角的二聚体单元[Bi 2 Br 11 ]组成。 ] 5– . 红外和拉曼振动研究表明存在[CH 3 CH 3 NH 2 ] + 。Hirshfeld 表面分析的二维指纹图表明,H⋯Br/Br⋯H (56.8 %) 和 H⋯H (31.4 %) 对 (C 6 H 5 CH 2 NH 3 ) 2 (CH 3 CH 3 NH 2 ) 3 Bi 2 Br 11。该样品在高达240°C的温度下表现出相对完美的热稳定性和约2.75 eV的宽带隙。为探索低毒、高热稳定性的有机-无机杂化材料提供了一定的参考价值。
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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.