The chemical bonding at a grain boundary of an Fe-doped SrTiO bicrystal 3 has been determined by a combination of spatially resolved electron energy-loss spectroscopy and a first-principles molecular-orbital calculation. The near-edge structure of the O K-edge spectrum on the boundary shows that the manner of the TiO linkage is different from that in the bulk SrTiO . The linkage changes 6 3 locally from a corner-sharing to an edge-sharing configuration at the same time as 2 the removal of Sr ions from the boundary. This type of theoretical calculation is demonstrated to be a powerful tool for analysing the ELNES spectra without preconceived models.
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