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Powder samples of TaH0.89 and TaD0.96 are synthesized under a hydrogen (deuterium) pressure of 2.8 GPa and a temperature of 250 °C, then quenched to the liquid nitrogen temperature, recovered to ambient pressure and studied by neutron diffraction (ND) and inelastic neutron scattering (INS). The ND study shows that both hydrogen and deuterium atoms occupy tetrahedral interstitial sites in a distorted body centered cubic (bcc) crystal structure of metal atoms, while the ordering scenarios in TaH0.89 and TaD0.96 are different. Hydrogen and deuterium atoms are ordered in a layered fashion, forming long period superstructures with space groups P 4 ¯ and P222, respectively, so that the unit cells of the crystal structures of TaH0.89 and TaD0.96 are 2 × 2 × 7 and 2 × 2 × 8 supercells of the initial cubic unit cell. The INS study demonstrates a pronounced “soft” (trumpet-like) anharmonicity of the potential well for H and D atoms.

High resolution and high intensity neutron powder diffraction is used to study the ground state magnetic order and the spin reorientation transition in the orthoferrite DyFeO

Temperature-dependent crystal structure alterations in the brownmillerite-type material Ba2In2O5 play a fundamental role in its applications: (i) photocatalytic CO2 conversion; (ii) oxygen transport membranes; and (iii) proton conduction. This is connected to a reversible uptake of up an equimolar amount of water. In this study, in situ X-ray and neutron diffraction were combined with Raman spectroscopy and solid-state nuclear magnetic resonance experiments to unravel the effects of Cr doping and water content on the crystal structure transitions of Ba2In2O5(H2O)x over a wide temperature range (10 K ≤ T ≤ 1573 K, x < 1). A mixture of isolated and correlated protons was identified, leading to a highly dynamic situation for the protons. Hence, localisation of the protons by diffraction techniques was not possible. Cr doping led to an overall higher degree of disorder and stabilisation of the tetragonal polymorph, even at 10 K. In contrast, a further disordering at high temperatures, leading to a cubic polymorph, was found at 1123 K. Cr doping in Ba2In2O5 resulted in severe structural changes and provides a powerful way to adjust its physical properties to the respective application.

A single-phase sample of $\mathrm{Ta}{\mathrm{H}}_{2.2(1)}$ with a hexagonal close-packed metal lattice (hcp; space group $P{6}_{3}/mmc$) was synthesized under a hydrogen pressure of 9 GPa and a temperature of 100 \ifmmode^\circ\else\textdegree\fi{}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 $P{6}_{3}mc$. 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.

High resolution and high intensity neutron powder diffraction is used to study the ground state magnetic order and the spin reorientation transition in the orthoferrite DyFeO3. The transition from the high temperature k = 0 Γ4 (G x A y F z ) to the low temperature Γ1 (A x G y C z ) type order of the Fe-sublattice is found at T SR = 73 K and does not show any thermal hysteresis. Below T N2 = 4 K the Dy-sublattice orders in an incommensurate magnetic structure with k = [0, 0, 0.028] while the Fe-sublattice keeps its commensurate Γ1 type order. DyFeO3 is the first orthoferrite RFeO3 to possess an incommensurate magnetic order of the rare earth sublattice under zero field conditions; an important piece of information neglected in the recent discussion of its multiferroic properties.

It is currently known that three hydrides – PdHx, MoHx, and TiHx – exhibit an inverse isotope effect in superconductivity. Namely, the phase with a heavier hydrogen isotope, deuterium, has a higher critical temperature. Hydrides and deuterides of palladium have intensively been studied both experimentally and theoretically, but the origin of the isotope effect has not been established with certainty. The commonly accepted explanation is that the effect is likely to be due to the strong anharmonicity of the optical hydrogen vibrations, which was considered to be responsible for the large deviation of the ratio of the fundamental optical frequencies ωH/ωD = 1.51 from the harmonic value 2 ≈ 1.41. In the present paper, powder samples of MoH1.1(1) and MoD1.07(3) were synthesized under a hydrogen / deuterium pressure of several gigapascals and studied by inelastic neutron scattering (INS) at ambient pressure and T = 10 K. The INS study demonstrated that optical vibrations of H atoms in MoH1.1 and D atoms in MoD1.07 are harmonic and the ratio of fundamental optical frequencies ωH/ωD = 1.44 is close to the harmonic value 2 ≈ 1.41. This shows that anharmonicity is not a necessary condition for the presence of the inverse isotope effect. The MoD1.07 sample was additionally studied by neutron diffraction (ND) at ambient pressure and T = 100 K. In agreement with previous ND results for MoH1.2, the ND study of MoD1.07 showed that deuterium atoms occupied almost all octahedral interstitial sites in its hexagonal close-packed metal lattice and formed a NiAs-type crystal structure with the composition close to MoD. The overstoichiometric composition MoD1.07 of the deuteride is likely to result from a small fraction D/Mo ~ 0.07 of deuterium atoms partially occupying the tetrahedral interstices.

It is challenging to achieve p-type doping of zinc oxides (ZnO), which are of interest as transparent conductors in optoelectronics. A ZnO-related ternary compound, SrZnO