New Insights into Hydride Bonding, Dynamics, and Migration in La2LiHO3 Oxyhydride

• DOI: 10.1021/acs.jpclett.7b03098
• Publication Date: 2018-01-03T17:13:02Z
• Authors: Øystein S. Fjellvåg; Jeff Armstrong; Ponniah Vajeeston; Anja O. Sjåstad
• Keywords: Dynamics

Hydride anion-conducting oxyhydrides have recently emerged as a brand new class of ionic conductors. Here we shed first light onto their local vibrations, bonding mechanisms, and anion migration properties using the powerful combination high-resolution inelastic neutron scattering set rigorously experimentally validated density functional theory calculations. By means charge-density analysis establish to be strongly anisotropic; in perovskite layer covalent rock salt layer. Climbing nudged elastic band calculations allow us predict hydride paths, which crucially are able link observed exotic ionic-covalent hybrid nature. In particular, is seen greatly hindered by presence bonding, forcing in-plane dominant transport mechanism. On basis this microscopic insight into propose future candidates for materials that likely show enhanced conductivity.