Synthesis, crystal structure and vibrational spectroscopic analysis of tetrakis(5-amino-1-H-1,2,4-triazol-4-ium) decachlorodibismuthate(III):[C2H5N4]4Bi2Cl10.

Physico-chemical properties of a new organic bismuthate(III), [C 2 H 5 N 4 ] 4 Bi 2 Cl 10 are discussed on the basis of X-ray crystal structure investigation. This compound crystallizes in the monoclinic space group C 2/ c , with a = 16.3622(3), b = 12.7941(2), c = 14.8178(2) Å, β = 98.5660(10)°, V = 3067.35(8) Å 3 and Z = 4. The crystal structure consists of discrete binuclear [Bi 2 Cl 10 ] 4− anions and 3-amino-1-H-1,2,4-triazolium cations. The crystal packing is governed by strong N H⋯N and weak N H⋯Cl hydrogen bonds and Π–Π stacking interactions to form three-dimensional network. The 13 C CP-MAS NMR spectrum is in agreement with the X-ray structure. The infrared study confirms the presence of the organic cation [C 2 H 5 N 4 ] + . The vibrational absorption bands were identified by infrared spectroscopy and DFT calculations allowed their attribution. [ABSTRACT FROM AUTHOR]