najoNanosystems: Physics, Chemistry, MathematicsНаносистемы: физика, химия, математика2220-80542305-7971Университет ИТМО10.17586/2220-8054-2017-8-6-816-822najo-660Research ArticleCHEMISTRY AND MATERIALS SCIENCEХИМИЯ И НАУКА О МАТЕРИАЛАХStable Ti9O10 nanophase grown from nonstoichiometric titanium monoxide TiOy nanopowderStable Ti9O10 nanophase grown from nonstoichiometric titanium monoxide TiOy nanopowderValeevaA. A.ValeevaA. A.

620990 Pervomayskaya 91, Ekaterinburg; 620002 Mira 19, Ekaterinburg

620990 Pervomayskaya 91, Ekaterinburg; 620002 Mira 19, Ekaterinburg

anibla_v@mail.ruKostenkoM. G.KostenkoM. G.

620990 Pervomayskaya 91, Ekaterinburg

620990 Pervomayskaya 91, Ekaterinburg

makskostenko@yandex.ruInstitute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences; Ural Federal University named after the first President of Russia B.N. YeltsinInstitute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences; Ural Federal University named after the first President of Russia B.N. YeltsinInstitute of Solid State Chemistry, Ural Branch of the Russian Academy of SciencesInstitute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences20171208202586816822Copyright © Valeeva A.A., Kostenko M.G., 20252025Valeeva A.A., Kostenko M.G.Valeeva A.A., Kostenko M.G.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/660

A new stable Ti9O10 nanophase (sp. gr. Immm) has been detected by X-ray diffraction (XRD) after high energy ball milling and long-term vacuum annealing of nanocrystalline powder of nonstoichiometric disordered and ordered titanium monoxide TiOy with B1 structure (sp. gr. Fm3̄m). With the help of XRD data, the unit cell of the Ti9O10 nanophase as well as the distribution of atoms and structural vacancies in the titanium and oxygen sublattices of this phase have been established. The crystal structure of Ti9O10 is derived from that of TiOy by (a) a migration of the vacancies to the specific crystallographic planes of B1 structure and (b) by orthorhombic distortions. The DFT calculations of the full energy of the coarse-crystalline phases TiOy and Ti9O10 revealed that the bulk ordered phase Ti9O10 is not preferable in comparison with the bulk disordered cubic phase TiOy with the same content of vacancies in the sublattices, so, it is the nanostate that causes the formation of Ti9O10.

A new stable Ti9O10 nanophase (sp. gr. Immm) has been detected by X-ray diffraction (XRD) after high energy ball milling and long-term vacuum annealing of nanocrystalline powder of nonstoichiometric disordered and ordered titanium monoxide TiOy with B1 structure (sp. gr. Fm3̄m). With the help of XRD data, the unit cell of the Ti9O10 nanophase as well as the distribution of atoms and structural vacancies in the titanium and oxygen sublattices of this phase have been established. The crystal structure of Ti9O10 is derived from that of TiOy by (a) a migration of the vacancies to the specific crystallographic planes of B1 structure and (b) by orthorhombic distortions. The DFT calculations of the full energy of the coarse-crystalline phases TiOy and Ti9O10 revealed that the bulk ordered phase Ti9O10 is not preferable in comparison with the bulk disordered cubic phase TiOy with the same content of vacancies in the sublattices, so, it is the nanostate that causes the formation of Ti9O10.

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