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Views along the [001] crystallographic direction of different carbonated (hydroxyl)apatite models: (a) type-A CAp; (b) type-B COHAp with Na+/Ca2+ substitution; (c) type-AB CAp in a single unit cell; (d) type-AB COHAp in a 2 × 2 × 1 supercell. In each panel, the blue dashed lines represent the unit cell of the mineral. Colour coding for atoms: dark cyan–Ca; pink–PO43−; yellow–Na; red–O; ochre–C; white–H.
