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ZrCl6(C4N)2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight tetramethylammonium molecules and four ZrCl6 clusters. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Zr–Cl bond lengths are 2.49 Å. Cl1- is bonded in a single-bond geometry to one Zr4+ atom.
ZrCl6CC4NC3N crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; two C4N clusters; and two ZrCl6 clusters. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.76 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.