. 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-O_3c)	Zr	+1.69	0.44, 0.39	0.72, 0.79
	(Zr-O_4c)	O_3c	−0.83	0.3, 0.28	0.9, 0.92
	(Zr-O_4c)	O_4c	−0.86
O_v	Zr-O_v-Zr	Zr	+1.4, +1.46	—
H_i	Zr-(O_3c-H_i)	Zr	+1.52, +1.6	0.7	0.35
H_i	Zr-(O_3c-H_i)	Hi	+0.33
H_Ov	(Zr-H_Ov-Zr)	Zr	+1.47, +1.52	0.25, 0.13	0.95, 0.99
H_Ov	(Zr-H_Ov-Zr)	HO_v	−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