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

Abstract

Possible models for the arrangement of hydrogen atoms in the sites of the cubic lattice of titanium oxyhydride TiOyHp 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.