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ZrSn2 is Titanium Disilicide structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Zr is bonded in a 10-coordinate geometry to ten equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.30 Å. Sn is bonded in a 10-coordinate geometry to five equivalent Zr and five equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.00–3.28 Å.
ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrSn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Sn atoms to form distorted corner-sharing ZrSn2 cuboctahedra. Both Zr–Sn bond lengths are 3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Zr and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.43 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms.