The crystal structure of the oxygen-stabilized η-phase Zr3V3OxD9.6

Hydrogen storage capacity and crystal structure of hydrogen-free Zr3V3O0.6 and its saturated deuteride, Zr3V3OxD9.6, have been studied using both X-ray and neutron powder diffraction. Experimental data together with the geometrical analysis of the crystal structure of the deuteride indicate that oxygen non-stoichiometry plays a significant role in the 2-fold increase of hydrogen storage capacity of Zr3V3O0.6 compared with the stoichiometric oxygenated Zr3V3O.