Materials Data on Br3N(O2F5)2 by Materials Project

Abstract

NO2(OBrF3)2BrF4 is beta Plutonium-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules; four BrF4 clusters; and eight OBrF3 clusters. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Br–F bond distances ranging from 1.83–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In two of the BrF4 clusters, Br5+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.87 Å) and two longer (2.02 Å) Br–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In each OBrF3 cluster, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.60 Å. Br5+ is bonded in a see-saw-like geometry to one O2- and three F1- atoms. There are a spread of Br–F bond distances ranging from 1.82–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Br5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Br5+ atom.