Materials Data on V2H6C8N2O13 by Materials Project
V2H6O13(C)4(C2N)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ch3nc molecules, sixteen methane molecules, and four V2H6O13 clusters. In each V2H6O13 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.03 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.00 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and one O2- atom. The O–O bond length is 1.41 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.35 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.36 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms.