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

Yifei Sun, Michele Kotiuga, Dawgen Lim, Badri Narayanan, Mathew Cherukara, Zhen Zhang, Yongqi Dong, Ronghui Kou, Cheng-Jun Sun, Qiyang Lu, Iradwikanari Waluyo, Adrian Hunt, Hidekazu Tanaka, Azusa N. Hattori, Sampath Gamage, Yohannes Abate, Vilas G. Pol, Hua Zhou, Subramanian K. R. S. Sankaranarayanan, Bilge Yildiz, Karin M. Rabe, and Shriram Ramanathan

PNAS. 2018. 115:9672-9677 DOI: 10.1073/pnas.1805029115