Lithium intercalation in TiO2 modifications

Gerhard Nuspl; Kazunari Yoshizawa; Tokio Yamabe

doi:10.1039/a703935b

Lithium intercalation in TiO₂ modifications

Gerhard Nuspl, Kazunari Yoshizawa, Tokio Yamabe

Research output: Contribution to journal › Article › peer-review

149 Citations (Scopus)

Abstract

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 language	English
Pages (from-to)	2529-2536
Number of pages	8
Journal	Journal of Materials Chemistry
Volume	7
Issue number	12
DOIs	https://doi.org/10.1039/a703935b
Publication status	Published - Jan 1 1997
Externally published	Yes

All Science Journal Classification (ASJC) codes

Chemistry(all)
Materials Chemistry

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10.1039/a703935b

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N2 - 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).

AB - 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).

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Lithium intercalation in TiO₂ modifications

Abstract

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