A. A. Valeeva, A. I. Gusev, “Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment”, Mendeleev Commun., 32:3 (2022), 302

Эта публикация цитируется в 3 статьях

Communications

Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment

A. A. Valeeva^ab, A. I. Gusev^a

^a Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg, Russian Federation
^b NANOTECH Centre, Ural Federal University, Ekaterinburg, Russian Federation

$Graphic abstract: Placement of H atoms in the crystal lattice of cubic titanium oxyhydride: Simulation and diffraction experiment$

Аннотация: Possible models for the arrangement of hydrogen atoms in the sites of the cubic lattice of titanium oxyhydride TiO_yH_p with vacancies in the metallic and nonmetallic sublattices are considered for the first time. It has been established that interstitial H atoms in oxyhydrides occupy vacant octahedral sites 4(b) of the oxygen sublattice. No displacement of H atoms in tetrahedral sites 8(c) is observed.

Ключевые слова: Titanium oxyhydride, Nonstoichiometry, Hydrogen placing, Simulation, Octahedral and tetrahedral sites.

Язык публикации: английский

DOI: 10.1016/j.mencom.2022.05.003