Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide The oxide ion conductor Bi 0.8 Pr 0.2 O 1.5 exhibits exceptional ionic conductivity, of 0.8 S cm –1 at 800 °C, driven by the material’s layered rhombohedral framework and a unique structural interplay between stereochemically active bismuth lone pairs (LPs) and mobile oxide ions. In this work, we combine reverse Monte Carlo analysis of total neutron scattering data with ab initio molecular dynamics methodology to unravel the role of Bi 3+ 6s 2 lone pairs in driving ion transport across the β 2 ↔ β 1 phase transition. We show that this transition is characterized by a redistribution of oxide ions into the van der Waals gap, accompanied by a reorientation of BiO 4 moieties at the fluorite-block edges, facilitating enhanced oxide ion mobility via additional conduction pathways. This work establishes a mechanistic link between lone pair stereochemistry and high-temperature ion transport, offering new design principles for advanced solid electrolytes based on heavy p-block elements.
Source: Chemistry of Materials
Authors: Jan Jamroz, Marcin Krynski, Marcin Malys, Franciszek Krok, Adam Kyriacou, Sabiyah J. Ahmed, Isaac Abrahams, Wojciech Wrobel
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
Estimated APC paid: $4,500
Awards: G1354564228, G7399938295, G976118288
OpenAlex ID: W4413524141