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


  • Soumia Merazka Faculté de Chimie, Laboratoire Sciences des matériaux, Université des Sciences et de la Technologie Houari-Boumediene, USTHB, Algérie
  • Lamia Hammoudi Faculté de Chimie, Laboratoire Sciences des matériaux, Université des Sciences et de la Technologie Houari-Boumediene, USTHB, Algérie
  • Mohammed Kars Département de Chimie, Laboratoire Chimie Physique Moléculaire et Macromoléculaire (LCPMM), Université Blida1, Algérie
  • Mohamed Sidoumou Département de Physique, Laboratoire de Physique Théorique et Interaction Rayonnement Matière, Université Blida1, Algérie
  • Thierry Roisnel CNRS, ISCR (Institut des Sciences Chimiques de Rennes), Université de Rennes 1, France



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


Titanium oxide, CVT, X-ray diffraction, Crystal structure, Substructure, DFT


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S. . Merazka, L. . Hammoudi, M. Kars, M. . Sidoumou, and T. . Roisnel, “Structure and New Substructure of α-Ti2O3: X-ray Diffraction and Theoretical Study”, J. Mod. Mater., vol. 8, no. 1, pp. 3–11, Apr. 2021.