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(Nb2N)2(N2)3(Br)20 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules, twenty hydrobromic acid molecules, and two Nb2N clusters. In each Nb2N cluster, Nb5+ is bonded in a single-bond geometry to one N3- atom. The Nb–N bond length is 1.88 Å. N3- is bonded in a linear geometry to two equivalent Nb5+ atoms.
NbBr6N2 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 NbBr6 clusters. In each NbBr6 cluster, Nb4+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Nb–Br bond lengths are 2.54 Å. Br1- is bonded in a single-bond geometry to one Nb4+ atom.