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Zr2Cu crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Cu sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.87 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
Zr2Cu crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Cu atoms. There are two shorter (2.90 Å) and two longer (3.20 Å) Zr–Cu bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Cu atoms. All Zr–Cu bond lengths are 2.67 Å. Cu is bonded in a 12-coordinate geometry to nine Zr and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.92 Å.
Zr2Cu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.78–3.12 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu atoms. There are two shorter (2.70 Å) and one longer (3.08 Å) Zr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to eight Zr and one Cu atom. The Cu–Cu bond length is 2.50 Å.