Figure 6.

Change in distances and formation of Mg–O chemical bonds between Mg atom #30 in the Ca1 position and O ions of the nearest PO₄ groups: (a) initial state at n = 8 (nMg/Ca1); (b) partial relaxation at n = 12 (nMg/Ca1) and formation of 3 Mg–O bonds; (c) complete relaxation at n = 16 (nMg/Ca1) and formation of 6 Mg–O bonds; (d) initial configuration and numbers of oxygen ions involved in the formation of bonds; (e) diagram of changes in distances r(Mg–O) around atom #30. Notation of atoms color (denoted themselves as circles) are the same as on Figure 1; the indicated numbers indicate the atom’s number in the HAP supercell of 362 atoms.