Crystal structure, vibrational and optical properties of N-(3-ammoniumpropyl)-1,3 diammoniumpropane hexabromobismuthate monohydrate: [C6H20N3]BiBr6 H2O

•Crystal structure of a new zero dimensional alkyl tetra-ammonium bismuth bromide.•Optical absorption and photoluminescence properties of (C6H20N3)BiBr6 · H2O.•Investigation of the structure by IR and Raman vibrational spectroscopy.

The chemical preparation, the main structural, vibrational and optical features are given for a new zero dimensional alkyl tri-ammonium bismuth halogenide. (C6H20N3)BiBr6 · H2O crystallize in triclinic system, space group P1¯. The crystal structure consists of discrete ionic pairs of N-(3-ammoniumpropyl)-1,3 diammoniumpropane cations, hexabromobismuthate anions and neutral water molecules linked via simple and bifurcated N–H⋯Br(OW) and O(W)–H⋯Br hydrogen bonds. Infrared and Raman spectra of (C6H20N3)BiBr6 H2O were recorded at 298 K and discussed. The assignment of the observed IR and Raman lines was performed by comparison with the homologous compounds. Optical properties are investigated by optical absorption UV–visible and photoluminescence (PL) techniques. The optical absorption spectra reveal the appearance of sharp optical gaps of 3.10 eV as well as two strong green–yellow photoluminescence emissions are observed at room temperature.

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