Materials Data on NbH8N2O2F5 by Materials Project

Abstract

NbOF5(NH3)2H2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four water molecules, and four NbOF5 clusters. In each NbOF5 cluster, Nb5+ is bonded in a distorted octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.96–2.26 Å. O2- is bonded in a single-bond geometry to one Nb5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.