Warwickites: Electronic structure and bonding

The electronic structure of Mg2Ti2B2O8, a warwickite with Mg in the outer octahedra, Ti in the inner ones, is studied with approximate molecular orbital calculations, A chemical construction of the band structure, density of states, and bonding of this material begins with molecular octahedral and bioctahedral models and then proceeds through a one-dimensional ribbon to the full three-dimensional solid, There is weak Ti-Ti interaction in this material, both direct and through bridging oxygens. Warwickite is very much one-dimensional, such interaction as there is being confined to the ribbons.