Fast-ion conduction and local environments in BIMEVOX

The energy landscape of the fast-ion conductor Bi 4 V 2 O 11 is studied using density functional theory. There are a large number minima, dominated by low-lying thermally accessible configurations in which there equal numbers oxygen vacancies each vanadium–oxygen layer, range vanadium coordinations and variation Bi–O V–O distances. By dividing local minima into sets configurations, we then examine diffusion different layer ab initio molecular dynamics. These simulations show that mechanism mainly takes place 〈110〉 directions layers, involving cooperative motion oxide ions between O(2) O(3) sites these but not O(1) agreement with experiment. layers readily filled migration oxygens from layers. calculated ionic conductivity reasonable We compare ion conduction δ-Bi 3 . This article part Theo Murphy meeting issue ‘Understanding solid electrolytes’.