Local electronic structure rearrangements and strong anharmonicity in YH3 under pressures up to 180 GPa

The discovery of superconductivity above 250 K at high pressure in LaH₁₀ and the prediction of overcoming the room temperature threshold for superconductivity in YH₁₀ urge for a better understanding of hydrogen interaction mechanisms with the heavy atom sublattice in metal hydrides under high pressure at the atomic scale. Here we use locally sensitive X-ray absorption fine structure spectroscopy (XAFS) to get insight into the nature of phase transitions and the rearrangements of local electronic and crystal structure in archetypal metal hydride YH₃ under pressure up to 180 GPa. The combination of the experimental methods allowed us to implement a multiscale length study of YH₃: XAFS (short-range), Raman scattering (medium-range) and XRD (long-range). XANES data evidence a strong effect of hydrogen on the density of 4d yttrium states that increases with pressure and EXAFS data evidence a strong anharmonicity, manifested as yttrium atom vibrations in a double-well potential.