Materials Data on NbC2NCl8 by Materials Project
NbCNCl5CCl3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four chloroform molecules and four NbCNCl5 clusters. In each NbCNCl5 cluster, Nb5+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The Nb–N bond length is 2.37 Å. There are a spread of Nb–Cl bond distances ranging from 2.29–2.37 Å. C3+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a distorted linear geometry to one Nb5+ and one C3+ atom. There are four 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. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.