Table 1.

Lattice information for optimized unit cells and normalized fromation energy for TiO₂ variants and other Magnéli phases.

Compound	Crystal Structure	Space-Group	Lattice-Parameters						Energy of formation/atom	Volume	Ti−O bond distance
			a (Å)	b(Å)	c (Å)	α	β	γ	eV	(Å3)	(Å)
Rutile	Tetragonal	P42/mnm (136)	4.64	4.64	2.97	90°	90°	90°	−3.47	64.29	1.94
Anatase	Tetragonal	I41/amd (No. 141)	3.8	3.8	9.74	90°	90°	90°	−3.51	140.95	1.94
Ti4O7	Triclinic	P $\overline{1}$(No. 2)	5.63	6.95	7.18	64.17°	71.10°	75. 11°	−3.42	237.72	1.87
Ti5O9	Triclinic	P $\overline{1}$(No. 2)	5.61	7.18	8.55	69.48°	75.19°	71.30°	−3.44	302.38	1.86