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

Soumia  Merazka; Lamia  Hammoudi; Mohammed Kars; Mohamed  Sidoumou; Thierry  Roisnel

doi:10.21467/jmm.8.1.3-11

Authors

Soumia Merazka Faculté de Chimie, Laboratoire Sciences des matériaux, Université des Sciences et de la Technologie Houari-Boumediene, USTHB, Algérie https://orcid.org/0000-0002-0833-1272
Lamia Hammoudi Faculté de Chimie, Laboratoire Sciences des matériaux, Université des Sciences et de la Technologie Houari-Boumediene, USTHB, Algérie https://orcid.org/0000-0003-1672-2393
Mohammed Kars Département de Chimie, Laboratoire Chimie Physique Moléculaire et Macromoléculaire (LCPMM), Université Blida1, Algérie https://orcid.org/0000-0002-4031-8115
Mohamed Sidoumou Département de Physique, Laboratoire de Physique Théorique et Interaction Rayonnement Matière, Université Blida1, Algérie https://orcid.org/0000-0002-8341-7287
Thierry Roisnel CNRS, ISCR (Institut des Sciences Chimiques de Rennes), Université de Rennes 1, France https://orcid.org/0000-0002-6088-4472

DOI:

https://doi.org/10.21467/jmm.8.1.3-11

Abstract

The Crystal structure of both α-Ti₂O₃and 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-Ti₂O₃substructure 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 TiO₁₂stacking 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.

Keywords:

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

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