Spectroscopic and quantum mechanical investigation of the boro-bismuthate glasses and glass ceramics structures

The structure and the devitrification behavior of the 4Bi2O3·B2O3 glass examined by infrared spectroscopy and quantum mechanical calculations are reported. The molecular structure, vibrational frequencies and the corresponding vibrational assignment of the proposed structural model have been studied by exploring the density functional theory (DFT) and ab initio calculations. The FTIR spectrum of 4Bi2O3·B2O3 glass was recorded and compared with the calculated spectrum. This procedure allowed us to assign most of the observed IR bands. Surface of the heat-treated glasses was found to consist mainly of rings containing [BO3] triangles, [BO4] tetrahedral structural units. The polyhedrons of the bismuth ion are three, respectively, sixfold coordinated.