Average and local structure analysis of Na/Li ion-exchanged Lix(Mn,Ni,Ti)O2 using synchrotron X-ray and neutron sources

Naoya Ishida, Kotaro Kawagoe, Naoto Kitamura, Junji Akimoto, Yasushi Idemoto

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Mn-rich layered Lix(Mn,Ni,Ti)O2 was synthesized by Na/Li ion exchange of a P3-Na0.7(Mn,Ni,Ti)O2 precursor. The combined chemical analysis with the ICP-AES, titration technique, and XANES indicated that their electroneutralities were satisfied in some vacancies of the transition metals (TMs). Average structure analyzed using synchrotron X-ray and neutron powder diffraction patterns confirmed a significant amount of vacancies at TM sites and further revealed the existence of a minor tetrahedral Li in the layered rock-salt type Lix(Mn,Ni,Ti)O2. Electrochemical properties of Li0.6Na0.02Mn0.71Ni0.13Ti0.120.04O2 exhibited high first discharge capacity of ca. 250 mAh g−1 and high cyclability of exceeding 200 mAh g−1 at the 50th cycle. PDF analysis achieved good fittings for the both total scatterings of synchrotron X-ray and neutron with additional tetrahedral Li and some TM vacancies. Each (Mn,Ni,Co)O6 octahedron in the refined local structure was calculated and expressed as 3D distributions, where the NiO6 and the host MnO6 octahedra were visually characterized as significantly less distorted and highly distorted octahedra, respectively. The co-substitution of Ni2+ ant Ti4+ played the role of stabilizing whole structure and preserving the transition metal vacancy to maintain the high capacity during cycles.

Original languageEnglish
Pages (from-to)1319-1326
Number of pages8
JournalJournal of Solid State Electrochemistry
Issue number4
Publication statusPublished - Apr 2021


  • Average structure
  • Cathode material
  • Li-ion battery
  • Local structure
  • Pair distribution function
  • Total scattering


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