Crystal structure of Mg0.65Sc0.35Dx deuterides studied by X-ray and neutron powder diffraction

The structural properties of the Mg0.65Sc0.35Dx deuterides have been investigated by X-ray and neutron powder diffraction at different deuterium content (0x2.2 D/f.u.). The metallic phase adopts a pseudo-CsCl structure (Pm-3m space group (SG); a=3.5921(2) Å) that transforms upon hydrogenation into a face centered cubic (FCC) phase involving an elongation of the c-axis, a shrinkage of the a-axis and a re-ordering of the metallic atoms. The fully hydrided compound (2.2 D/f.u.) adopts a cubic structure (Fm-3m SG; a=4.8087(7) Å) and deuterium is located in fully occupied tetrahedral sites and partially filled (24%) octahedral sites. Upon desorption, a two-phase domain appears with coexistence of a hydrogen-rich (1.55 D/f.u.) and a hydrogen-poor (0.85 D/f.u.) phase (Fm-3m SG; a=4.7598(3) and 4.6936(3) Å, respectively). All deuterium atoms are located in the tetrahedral sites with different occupancy factors: 77% for the H-rich phase and 43% for the H-poor phase. The appearance of a plateau in the pressure–composition-isotherm curve measured at 573 K confirms this two-phase behavior. The structural properties of the Mg0.65Sc0.35Dx system are discussed and compared with other body centered cubic (BCC) alloys adopting the same structure.