Extinction-free electron diffraction refinement of bonding in SrTiO 3

Jesper Friis, Bin Jiang, John Spence, Knut Marthinsen, Randi Holmestad

Research output: Contribution to journalReview article

22 Scopus citations

Abstract

Accurate low-order Fourier coefficients of the crystal potential of SrTiO3 are measured by quantitative convergent-beam electron diffraction. The accuracy in the corresponding derived X-ray structure factors is about 0.1% for the strong low-order reflections (sin θ/λ < 0.3 Å-1). This accuracy is better than for conventional X-ray diffraction and equivalent to the accuracy of the X-ray Pendellösung method. Combination of these structure factors with high-order X-ray diffraction measurements allows accurate bonding information to be obtained from a multipole model fitted to the experimental data. It is shown that Ti-O has a covalent component and that the Sr-O bond is mainly ionic. The role of Ti 3d electrons in Ti-O bonding is also discussed.

Original languageEnglish (US)
Pages (from-to)402-408
Number of pages7
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume60
Issue number5
DOIs
StatePublished - Sep 1 2004

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ASJC Scopus subject areas

  • Structural Biology

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