Neutron scattering study of tantalum dihydride

A single-phase sample of TaH2.2(1) with a hexagonal close-packed metal lattice (hcp; space group P6(3)/mmc) was synthesized under a hydrogen pressure of 9 GPa and a temperature of 100 degrees C; quenched to the liquid nitrogen temperature; recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study showed that hydrogen atoms occupied one half of the tetrahedral (T) and all octahedral (O) interstitial sites in the hcp lattice of Ta atoms. The arrangement of the H atoms over the T sites was proven to be ordered, which lowered the symmetry of the full crystal structure of the dihydride to P6(3)mc. Due to the resulting asymmetry in the local environment of the O sites, the H atoms were considerably displaced from the centers of these sites along the z axis, away from the H atoms occupying the neighboring T sites. The INS study demonstrated that the potential wells for H atoms at both the T and O sites are highly anharmonic and anisotropic. The potential wells at the O sites are softer along the z axis than in the x, y plane, while the T sites show opposite anisotropy.