Crystal structure, Hirshfeld and vibrational study at ambient temperature of propylammonium pentachlorobismuthate [n-C3H7NH3]2BiCl5 (III)

The crystal structure of [n-C3H7NH3]2BiCl5 compound is determined at 298 K in the orthorhombic system [Pbca; Z = 4; a = 12.6440(4) Å, b = 11.9209(3) Å, c = 21.9634(6) Å and V = 3310.50 (16) Å3]. The anionic sublattice of the crystal is made up of isolated Bi2Cl104− dimers composed of two equivalent slightly distorted BiCl63- octahedra sharing one edge. The organic part consists of two disordered propylammonium C3H7NH3+ cations which orient their amine groups to the neighboring anions. The infrared and Raman spectra were recorded at room temperature in 50-3500 and 450-4000 cm−1 frequency regions, respectively. The vibrational study confirms the presence of organic cations C3H7NH3+ and Bi2Cl104− dimers that are connected to each other by NH⋯Cl hydrogen bonding. The significant intermolecular interactions in the crystal structure are identified and analyzed using the Hirshfeld surface and fingerprint plots computational methods.