Traces of structural H2O molecules in baryte

The infrared (IR) spectra of gem-quality baryte crystals from different occurrences are characterized by relatively weak but strongly pleochroic absorption bands at 3,280, 3,220, 3,155, and 3,115 cm⁻¹. These bands are assigned to anti-symmetric and symmetric OH stretching vibrations of two types of H₂O molecules localized on vacant Ba sites. The H–H axis of the H₂O I molecule is slightly tilted from the a-axis direction, its twofold axis being nearly parallel to the b-axis, thus defining the plane of the H₂O molecule practically parallel to (001). The H₂O II molecule has its H–H axis parallel to the b-axis direction, with its plane lying approximately parallel to (101). The values of the total water contents of the baryte crystals, calculated on the basis of IR spectroscopic data, are ranging from about 1.7–3.8 wt.ppm. The possible presence of H₃O⁺ ions is also discussed.