Materials Data on H13Se2N3O8 by Materials Project

Abstract

NH3NHONH7Se2O6H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonia molecules, four nitroxyl molecules, four water molecules, and four NH7Se2O6 clusters. In each NH7Se2O6 cluster, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.09 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.49 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. In the second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.