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Electron-density studies of metal–metal bonds. I. The deformation density of Ti2O3 at 295 K (1980)

Vincent, M. G. ; Yvon, K. ; Grüttner, A. ; [et al.]

[S.l.] : International Union of Crystallography (IUCr)

Acta crystallographica 36 (1980), S. 803-808

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ISSN: 1600-5724

Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001

Topics: Chemistry and Pharmacology , Geosciences , Physics

Notes: 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.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1107/S0567739480001611

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