Materials Data on VH8N2O5F by Materials Project

Abstract

VO5F(NH4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two VO5F ribbons oriented in the (0, 0, 1) direction. In each VO5F ribbon, V5+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.66–2.49 Å. The V–F bond length is 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. F1- is bonded in a single-bond geometry to one V5+ atom.