Charge density and chemical bonding in rutile, TiO2

B. Jiang, J. M. Zuo, N. Jiang, M. O'Keeffe, John Spence

Research output: Contribution to journalArticlepeer-review

59 Scopus citations

Abstract

The low-order structure factors of rutile (TiO2) have been measured with an accuracy of up to 0.09% by quantitative convergent-beam electron diffraction (QCBED). This error is an order of magnitude smaller than that in conventional Bragg X-ray diffraction and equivalent to the accuracy of the X-ray Pendellösung method. It is sufficient to distinguish atomic, covalent and ionic bonding. By refinement of the combined data of low-order reflections measured by electron diffraction with high-order reflections from X-ray diffraction, accurate charge-density maps are obtained and used to understand the role of the 3d electrons in Ti-O bonding. The results are combined with electron energy-loss spectra (EELS) in a study of the electronic structure.

Original languageEnglish (US)
Pages (from-to)341-350
Number of pages10
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume59
Issue number4
DOIs
StatePublished - Jul 1 2003

ASJC Scopus subject areas

  • Structural Biology

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