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. 2019 Jul 15;9:10159. doi: 10.1038/s41598-019-46778-5

Table 3.

Atomic and bond Mulliken charge population of the studied compositions.

Structure Bonds Atoms Mulliken
Charge
Bond
Population
Ionicity index
(Pi)
ZrO2 (Zr-O3c) Zr +1.69 0.44, 0.39 0.72, 0.79
(Zr-O4c) O3c −0.83 0.3, 0.28 0.9, 0.92
O4c −0.86
Ov Zr-Ov-Zr Zr +1.4, +1.46
Hi Zr-(O3c-Hi) Zr +1.52, +1.6 0.7 0.35
Hi +0.33
HOv (Zr-HOv-Zr) Zr +1.47, +1.52 0.25, 0.13 0.95, 0.99
HOv −0.44 0.05, −0.01
(2H)Ov (Zr1-H1-Zr2) Zr1 +1.52 0.18–0.2 0.99, 0.98
(Zr1-H2-Zr2) Zr2 +1.55 0.22–0.26 0.97, 0.94
H1 −0.41
H2 −0.28