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HfCo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Hf–Co bond lengths are 2.73 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Hf atoms.
The interactions between Hf and CO are studied using multi-reference, couple cluster, and density functional theory. Calculations suggest that B3LYP is suitable for representing both molecular and solid-state models of Hf-CO interactions.