Crystal Structure of Li7P3S11 Studied by Neutron and Synchrotron X-ray Powder Diffraction

Time-of-flight neutron powder diffraction (TOF-NPD) and synchrotron X-ray powder diffraction (SXPD) experiments were carried out to study the crystal structure of Li-7 isotope enriched (Li7P3S11)-Li-7 glass ceramics, which is a lithium superionic conductor. Combined X-ray/neutron Rietveld refinement informed us precise atomic coordinates, especially lithium. Furthermore, a network of neighboring Li+ cations was visualized in the crystal structure of Li7P3S11 with the triclinic system (space group: P (1) over bar) in order to predict the diffusion pathway of Li+ cations.