First-principles calculations of LaNi_(5-x)Sn_xH_y intermetallics and intermediate phase

The crystal and electronic structures of LaNi4.75Sn0.25 intermetallics and LaNi4.5Sn0.5Hy (y=2.0, 2.5) intermediate phase have been investigated by the full-potential linearized augmented plane wave (FP-LAPW) method. Hydrogen occupation sites in LaNi4.5Sn0.5Hy have been determined based on Westlake s criterions: (1) the minimum hole radius is 0.04 nm; (2) the minimum H-H distance is 0.21 nm; as well as geometry optimizations and internal coordinates optimizations. We find that hydrogen atoms prefer to occup...