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ZrCo is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.77 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
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A ZrCoBi-based p-type half-Heusler material can have a formula: ZrCoBi$_{1-x-y}$Sn$_{x}$Sb$_{y}$, where x can vary between 0.01 and 0.25, and y can vary between 0 and 0.2. An average dimensionless figure-of-merit (ZT) for the material can be greater than or equal to about 0.80 as calculated by an integration method for temperatures between 300 and 973 K. A ZrCoBi-based n-type half-Heusler material can have a formula: ZrCo$_{1-x}$Ni$_{x}$Bi$_{1-y}$Sb$_{y}$, where x can vary between 0.01 and 0.25, and y can vary between 0 and 0.3. The material has an average dimensionless figure-of-merit (ZT) is greater than or equal to about 0.65 as calculated by an integration method for temperatures between 300 and 973 K.