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NbCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four NbCl6 clusters. In each NbCl6 cluster, Nb4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Nb–Cl bond lengths are 2.37 Å. Cl1- is bonded in a single-bond geometry to one Nb4+ atom.
(NbCl6)2N2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules and four NbCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.36–2.39 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.
(Nb2NCl10)2(N2)3 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Nb2NCl10 clusters. In each Nb2NCl10 cluster, Nb5+ is bonded to one N and five Cl1- atoms to form corner-sharing NbNCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Nb–N bond length is 2.19 Å. There are one shorter (2.32 Å) and four longer (2.36 Å) Nb–Cl bond lengths. N is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.