Lithium intercalation in TiO2 modifications

Gerhard Nuspl, Kazunari Yoshizawa, Tokio Yamabe

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149 Citations (Scopus)


Lithium intercalation in anatase and TiO2 (B), a synthetic TiO2 polymorph, is analyzed from approximate crystal orbital calculations. As a consequence of lithium incorporation, weak Ti-Ti bonding interactions are formed in both compounds. These bonding interactions lead to one-dimensional zigzag chains in the frameworks of anatase and TiO2 (B). Extended Hückel calculations show that a small distortion of the anatase network is required to achieve Ti-Ti bonds, whereas such a distortion is not necessary in TiO2 (B).

Original languageEnglish
Pages (from-to)2529-2536
Number of pages8
JournalJournal of Materials Chemistry
Issue number12
Publication statusPublished - Jan 1 1997
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Materials Chemistry


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