Materials Data on MoN2OF5 by Materials Project

Abstract

MoOF5N2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of eight ammonia molecules and four MoOF5 clusters. In each MoOF5 cluster, Mo5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Mo–O bond length is 1.81 Å. There is four shorter (1.89 Å) and one longer (1.95 Å) Mo–F bond length. O2- is bonded in a single-bond geometry to one Mo5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mo5+ atom.