Proton positions in spinel H0.9Li0.1[Li 0.33Ti1.67]O4, an ion-exchanged spinel Li 1[Li0.33Ti1.67]O4

M. Wagemaker, D. R. Simon, E. M. Kelder, J. Schoonman, F. M. Mulder

Research output: Contribution to journalArticleScientificpeer-review

1 Citation (Scopus)


Spinel Li1[Li0.33Ti1.67]O4 is an attractive candidate for the use as anode material in Li-ion batteries. This work focusses on the structural changes of spinel Li1[Li 0.33Ti1.67]O4 upon the exchange of Li-ions with protons leading to the composition H0.9Li0.1[Li 0.33Ti1.67]O4. The structure has been determined by means of Fourier density difference analysis of neutron diffraction data on the protonated material, collected over a wide range of d-spacings with high counting statistics. The protons replace the Li-ions on the crystallographic 8a sites, and also occupy a fraction of the 48f sites that are located in the same ab-plane as the 8a sites. These positions suggest that the protons prefer to be located near the oxygen atoms. Based on these results, a strong influence on the properties as Li-ion battery electrode material may be anticipated. The small change in unit-cell dimension and the considerable amount of hydrogen that can be hosted in spinel Li1[Li 1.33Ti1.67]O4 are favorable for the use as fuel-cell electrolyte material.

Original languageEnglish
JournalPhysica B: Condensed Matter
Issue number1-3 SUPPL. 1
Publication statusPublished - 15 Jul 2004


  • Ion-exchange
  • Li [LiTiO
  • Lithium-ion batteries
  • Neutron diffraction


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