Materials Data on V2As3N2O17 by Materials Project

Abstract

V2As3O13N2(O2)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight ammonia molecules, eight hydrogen peroxide molecules, and two V2As3O13 clusters. In each V2As3O13 cluster, V+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.43 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.97 Å. In the second As5+ site, As5+ is bonded in a water-like geometry to two equivalent O2- atoms. Both As–O bond lengths are 1.72 Å. In the third As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.63–2.24 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V+4.50+ and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.50+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.50+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V+4.50+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and one O2- atom.