Investigating the electronic properties of novel titanium oxonitridophosphate, Ti5P12N24O2, through structural distortions at the titanium sites

Abstract

We evaluate an electronic transition at −0.4 eV, which provides quantitative insight into the magnitude of the splitting of the eg orbital into dx2−y2 and dz2 orbitals. Through this process, we determine that Ti3+ and Ti4+ ions occupy sites Ti1 and Ti2, respectively.