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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 e metal-metal bond which is directed across the common edges of the metal-centered O-atom octahedra.


The following article appeared in Acta Crystallographica Section A: Foundations of Crystallography 36:5 (September 1980) pg. 808-813. Link:

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