Materials Data on VC4N2O11 by Materials Project

Abstract

(VC3O8)2(N2)2(CO2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four carbon dioxide molecules, four water molecules, and four VC3O8 clusters. In each VC3O8 cluster, V4+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.19 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.