MnB2 with the ReB2-type structure has been theoretically predicted to be a superhard material which could be synthesized at ambient pressure. However, this phase has not been observed experimentally to date. In the present work, we show that even applying moderate pressure does not facilitate the formation of ReB2-structured MnB2. Our high-pressure high-temperature experiments resulted in the synthesis of single crystals of MnB2 with the previously known AlB2-type structure. This is at odds with results from density functional theory-based calculations using the generalized gradient approximation (GGA). The discrepancy with the computational prediction was reconciled by including on-site repulsion (GGA + U), which found the anti-ferromagnetically ordered AlB2-type structure energetically favored over the ReB2-structure for MnB2.
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