Atomic scale simulations are used to probe the connection between the rotational dynamics of complex anions and the mobility of cations in solid electrolytes (i.e., the so-called paddlewheel effect). Several systems are considered, ranging from amorphous glasses to crystalline anti-perovskites. In some systems a clear correlation between rotational dyanmcis and the mobility of lithium or sodium ions is observed. In other cases, high cation mobility is achieved without anion rotations. Connections to experimental data are presented and the factors that influence paddlewheel dynamics are discussed.

Role of anion dynamics in cation transport within solid electrolytes

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.