Movie S1.
AIMD movie showing the migration of a Li+ ion in SNO crystal at 300 K. Li+ prefers to coordinate with four oxygen atoms in a tetrahedral arrangement. The AIMD trajectory shown here illustrates the hopping motion of Li+ from O-tetrahedral site to a neighboring one; both these sites lie either above or below the ring formed by Ni atoms and the shared O-corners of four adjacent NiO6 octahedra (see Figure. 3 d-e for activation barriers). The Ni, O, Sm, and Li atoms are shown as green, red, purple, and cyan spheres.
Strongly correlated perovskite lithium ion shuttles
PNAS. 2018. 115:9672-9677 DOI: 10.1073/pnas.1805029115