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

Possible models for the arrangement of hydrogen atoms in the sites of the cubic lattice of titanium oxyhydride TiO y H 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.