great interest for sustainable-energy applications. In this report we
study Ba2ScHO3, a recently synthesized oxyhydride with an
unusual anion ordering, using a multifaceted density functional
theory approach involving both transition state calculations and
molecular dynamics simulations. Beyond simply identifying the key
ion migration pathways, we perform detailed analysis of transition
states and identify key interactions which drive trends in ionic
mobility. Our key findings are that ionic mobility depends on hydride-oxide disorder but the migration barriers do not, the dominant
migration pathway changes under pressure, and a reduction in A-site cation size accelerates hydride diffusion. Local structural
flexibility along migration pathways is understood in terms of dimensionality and ionic size, and we thus identify crystal engineering
principles for rational design of ion conductors. On the basis of our new insights into these materials, we predict that Sr2ScHO3 will
show improved conductivity over existing analogues.
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Polly E Eccleston (Other), Simon H Atack (Other), D A G Williams (Manager), Sadaf R Alam (Manager) & Steven A Chapman (Manager)