Fig. 7: Schematic illustration of the bonding mechanism.
From: Stabilization mechanism of molecular orbital crystals in IrTe2
a Bonding geometry between the two edge-sharing IrTe6-octahedra (IrTe6-1 and IrTe6-2) forming the dimer. As α deviates from 90∘, the overlap \(t^{\prime}\) between the Te-p orbitals on the shared Te-sites increases and a 4-center bonding orbital can form (light gray ring). b The overlap t′ determines the energy splitting between bonding and anti-bondig states. Note, the coordinate system in (a) \(x^{\prime}, y^{\prime}\) is rotated by 45∘ with respect to the coordinate system shown in Fig. 6 (plane i).
