Probing the structural transformation and bonding of metal–boride clusters MB3 (M = La, Ta, Re, Ir)

Quantum-chemistry calculations reveal a Jahn–Teller effect induced 2D-to-3D structural transformation from the early-metal (La, Ta) to late-metal (Re, Ir) doped triboron clusters MB 3 (M = La, Ta, Re, Ir).