Species

Ion

s

p

d

Total

Charge/e

Bond

Population

Length/nm

B1

1

0.97

2.57

-

3.54

−0.54

B1-B2

2.19

0.1852

B2

2

0.97

2.57

-

3.54

−0.54

B1-Ti1

0.39

0.2456

Ti

1

1.97

6.26

2.70

10.93

1.07

B2-Ti1

0.39

0.2453