Materials Data on V2Se2O9 by Materials Project

Abstract

V2Se2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one V2Se2O9 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.45 Å. In the second V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.97 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.