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Apatite minerals draw the attention of many researchers not only in mineralogy, but also in biology, biochemistry, and medicine because hydroxylapatite [Ca 10 (PO 4 ) 6 (OH) 2 ] is the main component of the mineral phase of mammalian bones. However, in nature this mineral is mostly present with various stoichiometric defects. The carbonate ion is found commonly in its structure where it can occupy different crystallographic sites; however, its configurational energy and relative orientation in the apatite lattice is still debated.

american mineralogist

Periodic ab initio bulk investigation of hydroxylapatite and type A carbonated apatite with both pseudopotential and all-electron basis sets for calcium atoms