Materials Data on VH8C10N3Cl4 by Materials Project
VC8N3H6Cl4(CH)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four VC8N3H6Cl4 clusters. In each VC8N3H6Cl4 cluster, V5+ is bonded in a distorted octahedral geometry to three N3- and three Cl1- atoms. There are a spread of V–N bond distances ranging from 1.67–2.25 Å. There are a spread of V–Cl bond distances ranging from 2.27–2.33 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to one C, one N3-, and one H1+ atom. The C–C bond length is 1.39 Å. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. There is one shorter (1.40 Å) and one longer (1.47 Å) C–C bond length. The C–N bond length is 1.36 Å. In the third C site, C is bonded in a distorted trigonal planar geometry to two C and one N3- atom. The C–C bond length is 1.40 Å. The C–N bond length is 1.36 Å. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.34 Å. The C–H bond length is 1.09 Å. In the fifth C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the sixth C site, C is bonded in a distorted single-bond geometry to two C and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the seventh C site, C is bonded in a distorted trigonal planar geometry to two C and one H1+ atom. The C–H bond length is 1.09 Å. In the eighth C site, C is bonded in a distorted single-bond geometry to one C and one H1+ atom. The C–H bond length is 1.09 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one V5+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one V5+ and two C atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to one V5+ and two C atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one N3- atom.