Vibrational spectroscopic characterization of the phosphate mineral barbosalite Fe2+ Fe23+ (PO4)2(OH)2 : implications for the molecular structure.

Natural single-crystal specimens of barbosalite from Brazil, with general formula Fe^2+ Fe2^3+ (PO4)2(OH)2 were investigated by Raman and infrared spectroscopy. The mineral occurs as secondary products in granitic pegmatites. The Raman spectrum of barbosalite is characterized by bands at 1020, 1033 and 1044 cm^-1 cm^-1, assigned to m1 symmetric stretching mode of the HOPO3^-3 and PO3^-4 units. Raman bands at around 1067, 1083 and 1138 cm^-1 are attributed to both the HOP and PO antisymmetric stretching vibrations. The set of Raman bands observed at 575, 589 and 606 cm^-1 are assigned to the v4 out of plane bending modes of the PO4 and H2PO4 units. Raman bands at 439, 461, 475 and 503 cm^-1 are attributed to the v2 PO4 and H2PO4 bending modes. Strong Raman bands observed at 312, 346 cm^-1 with shoulder bands at 361, 381 and 398 cm^-1 are assigned to FeO stretching vibrations. No bands which are attributableto water vibrations were found. Vibrational spectroscopy enables aspects of the molecular structure of barbosalite to be assessed