Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO₂: A Comprehensive Study

Table 4

Bond length for b_li and bond strength of Ti-O for intrinsic anatase TiO₂ and oxygen-defected anatase TiO₂.

O content/%	Bond length for bli/Å; bl1/bl2/bl3/bl4; Bl5/bl6	Bond strength
0	1.952/1.953/1.953/1.954	0.69
	1.984/1.989	0.29
3.125	1.886/1.889/1.903/1.958	0.44/0.42/0.41/0.37
	1.891/2.033	0.34/0.23
6.25	1.898/1.899/1.928/1.938	0.75/0.43/0.43/0.39
	1.910/2.019	0.37/0.2
12.5	1.932/1.934/1.941/1.950	0.72/0.72/0.69/0.29
	1.977/2.002	0.28/0.27