Journal of Modern Materials <p align="justify"><a title="Click for Journal homepage" href="" target="_blank" rel="noopener"><img style="float: right; padding-left: 15px; padding-right: 5px;" src="/public/site/images/aabahishti/JMM_cover_page.jpg" alt="JMM"></a> Journal of Modern Materials aims to enhance international exchange of scientific research activities related to all aspects of Material Science. It is an open access, peer-reviewed, materials research journal publishing quality research papers by AIJR Publisher.<br>Journal of modern materials is registered with CrossRef with doi: 10.21467/jmm&nbsp;and ISSN of this journal is &nbsp;2456-4834 [online].</p> AIJR Publisher en-US Journal of Modern Materials 2456-4834 <div id="copyrightNotice">Author(s) retains full copyright of their article and grants non-exclusive publishing right to <strong>Journal of Modern Materials</strong> and its publisher “<a title="AIJR Publisher homepage" href="" target="_blank">AIJR</a> (India)”. Author(s) can archive pre-print, post-print and published version/PDF to any open access, institutional repository, social media or personal website provided that Published source must be acknowledged with citation and link to publisher version.<br>Click <a title="Copyright Policy" href="" target="_blank">here</a> for more information on Copyright policy<br>Click <a title="Licensing Policy" href="/index.php/jmm/about#licensing">here</a> for more information on Licensing policy</div> Structure and New Substructure of α-Ti2O3: X-ray Diffraction and Theoretical Study <p>The Crystal structure of both <em>α</em>-Ti<sub>2</sub>O<sub>3 </sub>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 <em>α</em>-Ti<sub>2</sub>O<sub>3 </sub>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 TiO<sub>12 </sub>stacking along the c-axis. The Hubbard-corrections predict a close bandgap for both α-Ti<sub>2</sub>O<sub>3</sub> and its substructure; whereas a comparative study of their relative stability indicates that the substructure is thermodynamically less stable.</p> Soumia Merazka Lamia Hammoudi Mohammed Kars Mohamed Sidoumou Thierry Roisnel Copyright (c) 2021 Soumia Merazka, Lamia Hammoudi, Mohammed Kars, Mohamed Sidoumou, Thierry Roisnel 2021-04-01 2021-04-01 8 1 3 11 10.21467/jmm.8.1.3-11