Structure and New Substructure of α-Ti2O3: X-ray Diffraction and Theoretical Study

The Crystal structure of both α-Ti2O3 and its new substructure with a halved c-axis has been investigated by single-crystal X-ray diffraction density functional theory (DFT) calculations. described in the R-3m space group, reveals an unusual 12-fold high coordination Ti atoms forming edge face-sharing distorted hexagonal prisms TiO12 stacking along c-axis. Hubbard-corrections predict close bandgap for substructure; whereas comparative study their relative stability indicates that is thermodynamically less stable.