Effect of Pb 6s<sup>2</sup> lone pair on the potential flattening of fluoride-ion conduction in perovskite-type fluoride
Naoki Matsui, Miwa Murakami, Kazuhiro Mori, Takashi Saito, Keisuke Shimizu, Kota Suzuki, Ryoji Kanno
Abstract
Cubic CsPb 0.9 K 0.1 F 2.9 exhibits an exceptionally low activation energy of 7.9 kJ mol −1 for fluoride-ion conductivity. DFT analysis has revealed that the localised lone pair in the PbF 5 polyhedron stabilises the saddle-point structure.
Topics & Concepts
Lone pairFluoridePerovskite (structure)FlatteningIonActivation energySaddle pointSaddleCrystallographyChemistryIonic conductivityMaterials scienceInorganic chemistryPhysical chemistryMoleculeElectrodeMathematical optimizationOrganic chemistryComposite materialGeometryMathematicsElectrolyteInorganic Fluorides and Related CompoundsSolid-state spectroscopy and crystallographyThermal Expansion and Ionic Conductivity