Materials Data on MoN2O3F2 by Materials Project

Abstract

(Mo(OF)2)2N2(NO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitroxyl molecules, and four Mo(OF)2 clusters. In each Mo(OF)2 cluster, Mo6+ is bonded in a distorted tetrahedral geometry to two O2- and two F1- atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Mo–O bond length. There is one shorter (1.89 Å) and one longer (1.92 Å) Mo–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mo6+ atom.