Materials Data on H13Se2N3O8 by Materials Project

Abstract

H2N3H9Se2O7H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four hydrogen molecules, four water molecules, and four N3H9Se2O7 clusters. In each N3H9Se2O7 cluster, there are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a distorted single-bond geometry to one Se2- and one O2- atom. The N–Se bond length is 2.28 Å. The N–O bond length is 1.19 Å. In the second N+2.33+ site, N+2.33+ is bonded in a distorted trigonal non-coplanar geometry to one H1+, one Se2-, and one O2- atom. The N–H bond length is 1.03 Å. The N–Se bond length is 1.95 Å. The N–O bond length is 1.40 Å. In the third 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 1.04–1.06 Å. There are nine 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 O2- atom. The H–O bond length is 0.98 Å. In the third 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 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+ atom. In the seventh 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 1.77 Å. 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 single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.72 Å) H–O bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 1.80–2.07 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N+2.33+ and two O2- atoms. Both Se–O bond lengths are 1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one N+2.33+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.