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A molecular orbital study is presented of the magnetic coupling in the one-dimensional vanadium oxide with a bridge formed by two different types of tetrahedra. The concept of complementary versus counter-complementary effect has been used to explain the structural origin of the magnetic behavior of the compound. Namely, the observed antiferromagnetic coupling is dominated by the orbital complementarity of the V(1) tetrahedra sharing only one oxygen corner with two adjacent octahedra. The second type of V(2) tetrahedra does not provide a noticeable contribution to the magnetic coupling due to the orbital counter-complementarity of the bridging ligand.

bulletin of the korean chemical society

Influence of [VO4]3-Bridges on Magnetic Coupling in Ba2V3O9Studied by Molecular Orbital Calculations