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Zr2SnC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent Sn and three equivalent C atoms. All Zr–Sn bond lengths are 3.12 Å. All Zr–C bond lengths are 2.32 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Zr atoms. C is bonded to six equivalent Zr atoms to form edge-sharing CZr6 octahedra.
Zr5Sn3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent C atoms. There are a spread of Zr–Sn bond distances ranging from 2.97–3.33 Å. Both Zr–C bond lengths are 2.36 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.