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. 2023 Aug 30;16(17):5945. doi: 10.3390/ma16175945

Figure 5.

Figure 5

HAP supercell with 16 Mg atoms in the Ca1 positions in the z plane projection before (a) and after (b) relaxation, and diagrams of distances from the c-axis of the OH channel to marked atomic positions: (c) in Ca1 positions from H atoms of the OH group; (d) with different numbers of Mg atoms in Ca1 positions (nMg/Ca1, where n = 0, 4, 8, 12, 16); (e) in Ca2 positions from the O atom of the OH group; (f) with different numbers of Mg atoms in Ca1 positions (nMg/Ca1, where n = 0, 4, 8, 12, 16) in the supercell. All the distances on the diagrams are in Angstrom. 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.