Materials Data on VH21C7N4Cl7 by Materials Project
VC3H9(NCl)3(CH3)2NH2(CH2Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen dichloromethane molecules, eight dimethylazanium molecules, and four VC3H9(NCl)3 clusters. In each VC3H9(NCl)3 cluster, V2+ is bonded to three N3- and three Cl1- atoms to form distorted face-sharing VN3Cl3 octahedra. There are a spread of V–N bond distances ranging from 1.90–1.97 Å. There are a spread of V–Cl bond distances ranging from 2.41–2.59 Å. There are three inequivalent C+0.57- sites. In the first C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.47 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+0.57- site, C+0.57- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.08 Å) and two longer (1.10 Å) C–H bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent V2+ and one N3- atom. The N–N bond length is 1.29 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two C+0.57- and one N3- atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent V2+ and one N3- atom. The N–N bond length is 1.26 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent C+0.57- and one N3- atom. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.57- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V2+ atom.