Materials Data on H6AuBrN2 by Materials Project

Abstract

AuN2H6Br crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and eight AuN2H6 clusters. In four of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Au–N bond lengths are 2.05 Å. N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In four of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N3- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.