Materials Data on V4NO11 by Materials Project

Abstract

(V2O5)2NO crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two nitroxyl molecules and two V2O5 sheets oriented in the (0, 0, 1) direction. In each V2O5 sheet, there are two inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.05 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.75+ atoms.