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New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB₂ stabilizes by a break up of 2D boron layers into 1D chains while oP10-FeB₄ stabilizes by a distortion of a 3D boron network. The uniqueness of these configurations gives rise to a set of remarkable properties: oP12-FeB₂ is expected to be the first semiconducting metal diboride and oP10-FeB₄ is shown to have the potential for phonon-mediated superconductivity with a T_c of 15–20 K.