Fig. 1: Lacunar-spinel crystal structure and embedded cluster model employed in this study.
From: Resonating holes vs molecular spin-orbit coupled states in group-5 lacunar spinels
From the extended solid, a [M4X28Ga6]25− cluster is cut for quantum chemical analysis (M = V, Nb, Ta, and X = S, Se). Each transition-metal ion M is surrounded by six ligand ions X in a distorted octahedron. Xi and Xo labels indicate X atoms inside and outside the M4 tetrahedron, respectively, referring to the basis set assignment in Supplementary Table 2. The small spheres indicate embedding capped effective core potentials (cECPs). Inset: valence level representations analyzed in this study.
