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

Figure 7.

Figure 7

Change in the distances r(O–Ca2) between Ca and Mg atoms in the Ca2 position and O atoms of the OH group with an increase in the number of Mg atoms upon the substitution nMg/Ca2: (a) initial state for the case of 8 Mg/Ca2; (b) asymmetric displacement of O oxygen atoms in the OH channel and all OH groups for the case of 8 Mg/Ca2 with the formation of direct Mg–O ionic bonds (green); (c) symmetry distortion, when there is also a displacement of the oxygen ion O from the OH group to the other side for the case of 12 Mg/Ca2; (d) image of the left OH channel with the indication of numbers of atoms surrounding this channel in the initial state; (e) diagram of distances r(Mg/Ca2–O) for n = 8, 12, 16 after the relaxation in comparison with the initial state. 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.