X-ray absorption near-edge structures of LiMn 2 O 4 and LiNi 0.5 Mn 1.5 O 4 spinel oxides for lithium-ion batteries: the first-principles calculation study

Experimental Mn and Ni K-edge X-ray absorption near-edge structure (XANES) spectra were well reproduced for 5 V-class LixNi0.5Mn1.5O4 spinels as well as 4 V-class LixMn2O4 spinels using density functional theory. Local environmental changes around the Mn or Ni centres due to differences in the locations of Li ions and/or phase transitions in the spinel oxides were found to be very important contributors to the XANES shapes, in addition to the valence states of the metal ions.