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Electron-Density Studies Of Metal–Metal Bonds. I. The Deformation Density Of Ti2O3 At 295 K, M. G. Vincent, K. Yvon, A. Gruttner, J. Ashkenazi
Electron-Density Studies Of Metal–Metal Bonds. I. The Deformation Density Of Ti2O3 At 295 K, M. G. Vincent, K. Yvon, A. Gruttner, J. Ashkenazi
Physics Articles and Papers
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 …
Electron-Density Studies Of Metal-Metal Bonds. Ii. The Deformation Density Of V2O3, M. G. Vincent, K. Yvon, J. Ashkenazi
Electron-Density Studies Of Metal-Metal Bonds. Ii. The Deformation Density Of V2O3, M. G. Vincent, K. Yvon, J. Ashkenazi
Physics Articles and Papers
The charge-density distribution in V2O3 differs from that in Ti2O3 mainly with respect to the deformation of the metal atoms. The V atoms show a positive deformation of up to 0.1 e Å-3 perpendicular to c in a plane containing three nearest V-atom sites across the edges of the surrounding O-atom octhedra, and a negative deformation of up to 0.3 e Å-3 parallel to c between the nearest V-atom site across the faces of the O-atom octahedra. These observations are in accordance with theoretical band-structure calculations and confirm the existence of an …