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  • Title: Extinction-free electron diffraction refinement of bonding in SrTiO3.
    Author: Friis J, Jiang B, Spence J, Marthinsen K, Holmestad R.
    Journal: Acta Crystallogr A; 2004 Sep; 60(Pt 5):402-8. PubMed ID: 15477678.
    Abstract:
    Accurate low-order Fourier coefficients of the crystal potential of SrTiO(3) 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 theta/lambda < 0.3 A(-1)). This accuracy is better than for conventional X-ray diffraction and equivalent to the accuracy of the X-ray Pendellosung 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.
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