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The results of band structure (extended Hückel procedure) and cohesive energy calculations of spinel-type chromium oxides and sulfides, and of lithium vanadium chloride were presented. They confirm that the D 3d  to C 3v  symmetry reduction of the octahedrally coordinated metal ions (Cr, V) of the respective oxides and of Li 2 VCl 4  (space group F-43m instead of Fd-3m) is caused by relatively strong metal-metal bonds with crystal orbital overlap populations (COOP) up to 10% of those of the metal-oxygen bonds despite M-M distances ≅300pm. In the case of spinel-type chromium sulfides, the Cr-Cr interactions are antibonding in nature and, hence, no symmetry reduction occurs.

True space group of spinel-type chromium oxides and sulfides, and ternary lithium chlorides – band structure calculations