Structural Features of Oxyapatite

One of the most widely known representatives apatite family is hydroxyapatite, Ca10(PO4)6(OH)2. This mineral a part human dental and bone tissues, and, therefore, used in medicine. Less oxyapatite, Ca10(PO4)6O, which has same biocompatibility as hydroxyapatite. In this work, it shown that oxyapatite can be obtained by heating hydroxyapatite powder at 1000 °C vacuum. IR NMR spectroscopy proved absence hydroxyl groups obtained. spectrum, presence new absorption bands phosphate groups, indicating symmetry disorder, was observed. Density functional theory modeling confirmed lowering for structure. Modeling spectrum made possible to identify experimentally observed bands. According modeling, vacancy channel structure lowered symmetry. Powder X-ray diffraction data full dehydroxylation led decrease triclinic phase. Comparison formation energies showed phase more preferable than explains apatite’s tendency rehydroxylation. It solubility water comparable