Surface structures of SrTiO3 (001): A TiO2-rich reconstruction with a c(4 x 2) unit cell

Natasha Erdman, Oliver Warschkow, Mark Asta, Kenneth R. Poeppelmeier, Donald E. Ellis, Laurence D. Marks

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111 Citations (Scopus)


We report the solution of the c(4 x 2) reconstruction of SrTiO3 (001), obtained through a combination of high-resolution transmission electron microscopy, direct methods analysis, and density functional theory. The structure is characterized by a single overlayer of TiO2 stoichiometry in which TiO5 polyhedra are arranged into edge-shared structures, in contrast to the corner-shared TiO6 polyhedra in bulk. This structural pattern is similar to that reported by us earlier for the (2 x 1) reconstruction of the same crystal face formed at higher temperature. We discuss probable mechanisms of surface stabilization as revealed by these two solutions which are likely to apply to other reconstructions of SrTiO 3 (001) and, possibly, other perovskites in general.

Original languageEnglish
Pages (from-to)10050-10056
Number of pages7
JournalJournal of the American Chemical Society
Issue number33
Publication statusPublished - Aug 20 2003

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

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