Materials Data on V3C4NO7 by Materials Project

Abstract

V3O7C4N crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four C4N clusters and two V3O7 sheets oriented in the (0, 0, 1) direction. In each C4N cluster, there are four inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.71 Å. In the third C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. N3- is bonded in a 2-coordinate geometry to four C+0.50+ atoms. In each V3O7 sheet, there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.07 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ 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 bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.