Chemical Structure from Scientific Research

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.

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