Advances in Condensed Matter Physics

Review Article

Electronic Structure of Strongly Correlated Systems

Table 7

The averaged Ti–O distances in the plane of 𝑑 2 𝑔 orbitals ( 𝑑 o r b . ) and in the oxygen octahedra ( 𝑑 a v . ) for 𝑃 1 structure of T i 4 O 7 . 𝑑 π‘₯ 𝑦 approximates to the occupied orbital of the 3 𝑑 1 Ti(1) and Ti(3) 3+ states [187].
Ti atom orbital 𝑑 o r b . (Γ…) 𝑑 a v . (Γ…)
Ti(1) 𝑑 π‘₯ 𝑦 2.061 2.046
𝑑 𝑦 𝑧 2.032
𝑑 𝑧 π‘₯ 2.045
Ti(2) 𝑑 π‘₯ 𝑦 2.012 2.000
𝑑 𝑦 𝑧 1.976
𝑑 𝑧 π‘₯ 2.013
Ti(3) 𝑑 π‘₯ 𝑦 2.047 2.043
𝑑 𝑦 𝑧 2.041
𝑑 𝑧 π‘₯ 2.042
Ti(4) 𝑑 π‘₯ 𝑦 1.973 1.977
𝑑 𝑦 𝑧 1.976
𝑑 𝑧 π‘₯ 1.981