Materials Data on V2I3NO13 by Materials Project

Abstract

(V2O13I3)2N2 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional and consists of four ammonia molecules and one V2O13I3 framework. In the V2O13I3 framework, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.75 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and one I5+ atom. The O–I bond length is 2.59 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.57 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.84 Å) and one longer (2.47 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.83 Å) and one longer (2.60 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.