Pair distribution function analysis: Fundamentals and application to battery materials
Wang Xuelong, Tan Sha, Yang Xiao-Qing, Hu Enyuan
       

(a) Local structural changes of Na0.6[Li0.2Mn0.8]O2 collected at pristine and charged state (4.5 V) are reflected in xPDF and nPDF with the first coordination bonding labeled. Refinement results of (b) the neutron diffraction data and (c) neutron PDF data using the supercell structural model in (d). (d) The refined 15-layer supercell model for the charged Na0.2[Li0.2Mn0.8]O2 (4.5 V). The enlarged figure shows the local coordination environments of O and residual Na.[54]