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

Abstract

Physico-chemical properties of a new organic bismuthate(III), [C2H5N4]4Bi2Cl10 are discussed on the basis of X-ray crystal structure investigation. This compound crystallizes in the monoclinic space group C2/c, with a=16.3622(3), b=12.7941(2), c=14.8178(2)Å, β=98.5660(10)°, V=3067.35(8)Å3 and Z=4. The crystal structure consists of discrete binuclear [Bi2Cl10]4− anions and 3-amino-1-H-1,2,4-triazolium cations. The crystal packing is governed by strong NH⋯N and weak NH⋯Cl hydrogen bonds and Π–Π stacking interactions to form three-dimensional network. The 13C CP-MAS NMR spectrum is in agreement with the X-ray structure. The infrared study confirms the presence of the organic cation [C2H5N4]+. The vibrational absorption bands were identified by infrared spectroscopy and DFT calculations allowed their attribution.