Materials Data on V3H4NO8 by Materials Project

Abstract

NH4V3O8 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two ammonium molecules and one V3O8 sheet oriented in the (0, 0, 1) direction. In the V3O8 sheet, there are two inequivalent V5+ sites. In the first 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 1.64–2.00 Å. In the second 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 1.63–2.35 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms.