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The electron-density distribution in Ti2O3 at room temperature has been determined from single-crystal X-ray diffraction data. The deformation maps show maxima of 0.15 e Å-3 between the Ti atoms sharing a common face of O-atom octahedra, and maxima of 0.18 e Å-3 between the O atoms and their four nearest Ti neighbours. These observations support the general view concerning the bonding in Ti2O3 and correlate well with the results of theoretical band-structure calculations. In particular, they confirm the existence of a metal-metal bond which is directed parallel to the ternary axis and is responsible for the anomalously low c/a ratio of this compound.


The following article appeared in Acta Crystallographica Section A: Foundations of Crystallography 36:5 (September 1980) pg. 803-808. Link:

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