Effects of Li Confined Motion on NMR Quadrupolar Interactions: A Combined 7Li NMR and DFT‐MD Study of LiR2(PO4)3 (R=Ti or Zr) Phases

摘要: Ab initio molecular dynamics (MD) simulations and NMR GIPAW (gauge including projector augmented wave) calculations have been used to analyze the coordination mobility of Li ions in LiTi2 (PO4 )3 (rhombohedral), LiZr2 (triclinic), (rhombohedral) phases. Significant discrepancies are observed between static 7 quadrupolar parameters experimental values. The dynamical origin this disagreement is demonstrated by incorporating thermal vibrations local motion atoms with MD simulations. For , constant associated grows temperature because symmetry system decreases, whereas for Zr phases, decreases reduce anisotropy interaction. Finally, both yields distributions that compare well disorder reported from diffraction studies.