Materials Data on H13Se2N3O8 by Materials Project

Abstract

NH4H9Se2(NO4)2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four ammonium molecules and four H9Se2(NO4)2 clusters. In each H9Se2(NO4)2 cluster, there are two inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the second N+2.33+ site, N+2.33+ is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.06 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. 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 single-bond geometry to one N+2.33+ and one O2- atom. The H–O bond length is 1.74 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 N+2.33+ and one O2- atom. The H–O bond length is 1.69 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.33+ atom. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.47 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees 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. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom.