Table 1 Atomic charges and volumes obtained by the Bader method.

From: Atomic and electronic structures of an extremely fragile liquid

 

Zr

O

 

Qeff(e)

Vat(Å3)

Qeff(e)

Vat(Å3)

c-ZrO2

2.60

10.54

−1.30

11.65

l-ZrO2

2.62

11.48

−1.31

14.72

  1. Comparison between the results obtained by the Bader and Voronoi methods are listed in Supplementary Table 1.
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