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

Table 3

Lattice constants for intrinsic anatase TiO₂ and oxygen-defected anatase TiO₂.

O Content/%	a/Å	b/Å	c/Å	L/Å	α/°	β/°	γ/°
0	3.776	3.776	9.486	17.038	90	90	90
	3.810	3.810	9.664	17.284
3.125	3.764	3.762	9.952	17.478	90.04	90.03	90.02
6.25	3.773	3.819	9.721	17.313	90	90	90
12.5	3.787	3.832	9.684	17.303	89.98	90.25	89.99