Materials Data on NdV2IO9 by Materials Project

Abstract

NdV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.70 Å. There are two inequivalent V5+ sites. In the first 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 1.69–1.96 Å. In the second 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 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Nd3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.