First-principles investigation of the relation between structural and NMR parameters in vitreous GeO2.

NMR parameters of (73)Ge and (17)O in vitreous GeO(2) and quartz GeO(2), including the isotropic shifts, the quadrupole coupling constants C(Q), and the electric-field-gradient asymmetry parameters η, are determined through density functional calculations. Clear correlations are established between (73)Ge shifts and the mean of the four neighboring Ge-O-Ge bond angles, and between C(Q) and η parameters of (17)O and the local Ge-O-Ge angle. Available experimental data for C(Q) and the corresponding established correlation are used to extract the value of 135° for the average Ge-O-Ge angle in vitreous GeO(2). The features of the Ge-O-Ge bond angle distribution of vitreous GeO(2) derived in this work are consistent with those inferred from other experimental probes.