Multi-Spectroscopic Investigations for Comprehensive Structural Analysis of Aluminoborosilicate Glasses: II. Relation Between the Glass Structure and Chemical Properties

Investigating how the chemical composition of glass influences its network structure is a crucial aspect in glass research. In this study, we have used the concept of glass optical basicity (Λglass), calculated from the chemical composition, to explore the relationship between the oxygen chemical environment and various structural parameters within complex network of Na- or/and Ca-bearing aluminoborosilicate glasses. We also incorporated extensive structural data from different glass systems reported in the literature. Our findings demonstrate a strong correlation between optical basicity and the following parameters: the maximum binding energy (B.E.) positions of the XPS O1s spectra, the chemical shifts of 23Na and 27Al from NMR spectra, the Ca-O distances from Ca K-edge XAS spectra, and the non-bridging oxygen (NBO) content calculated from 11B and 27Al NMR data. Furthermore, in low polymerization glasses, optical basicity also shows a strong correlation with the N4 values (proportion of BO4 species) obtained from 11B NMR spectra and the apparent average n value of Qn units derived from Raman spectra. The higher optical basicity aluminoborosilicate glasses is associated with higher oxygen binding energies, shorter Na-O and Ca-O distances, smaller Al-O-Si bond angles, higher NBO contents and lower degrees of network polymerization. This work provides new insights in using glass optical basicity for optimizing formulations of functional glasses and studying the effects of various components within glass systems.