najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2018-9-4-544-548najo-777Research ArticleCHEMISTRY AND MATERIAL SCIENCEХИМИЯ И МАТЕРИАЛОВЕДЕНИЕEffect of high pressures and high temperatures on the structure of nanostructured titanium monoxideValeevaА. А.

91, Pervomaiskaya st., Ekaterinburg, 620990

91, Mira st., Ekaterinburg, 620002

Anibla_v@mail.ruKostenkoМ. G.

91, Pervomaiskaya st., Ekaterinburg, 620990

PfitznerA.

Regensburg

RempelА. А.

91, Pervomaiskaya st., Ekaterinburg, 620990

91, Mira st., Ekaterinburg, 620002

Institute of Solid State Chemistry UB RAS; Ural Federal University named after the first President of Russia B. N. EltsinRussian FederationInstitute of Solid State Chemistry UB RASRussian FederationInstitute of Inorganic Chemistry, Regensburg UniversityGermany20181308202594544548Copyright © Valeeva А.А., Kostenko М.G., Pfitzner A., Rempel А.А., 20252025Valeeva А.А., Kostenko М.G., Pfitzner A., Rempel А.А.Valeeva А.А., Kostenko М.G., Pfitzner A., Rempel А.А.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nanojournal.ifmo.ru/jour/article/view/777

The structure of nanostructured titanium monoxide TiO0.98 containing structural vacancies in two sublattices simultaneously has been modified via thermobaric annealing. Analysis of the experimental data on thermobaric synthesis of nanostructured TiO0.98 with cubic B1 type structure at temperatures 573 – 2273 K and pressure 6 GPa revealed that a transition from the cubic B1 (sp. gr. Fm¯3m) phase to the trigonal Ti2O3 (sp. gr. R¯3c) phase takes place in the nanostructured monoxide as a result of high pressures and high temperatures. The first-principle calculations of the cohesive energy and electronic structure show that the trigonal phase with space group R¯3c is energetically favorable compared to the cubic phase of the same composition TiO3/2 and the orthorhombic ordered Ti2O3 (sp. gr. Immm) phase.

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The authors declare that there are no conflicts of interest present.