Determination of Ti coordination from pre-edge peaks in Ti K -edge XANES

N. Jiang, D. Su, John Spence

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Abstract

The pre-edge peaks of Ti K -edge XANES have been widely used in determining Ti coordination in amorphous materials and in crystals despite the fact that coordination is not the only factor that the pre-edge peaks depend on. This work thoroughly examines the dependence of the shape of Ti K pre-edge peaks on various geometrical parameters (coordination, symmetry, Ti-O bond length and bond angle) using distorted rutile Ti O2 as models. We conclude that the greatest impact on the pre-edge peaks arises from a reduction in Ti-O bond length, although other parameters such as symmetry and coordination all have some effect.

Original languageEnglish (US)
Article number214117
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume76
Issue number21
DOIs
StatePublished - Dec 26 2007

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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