Materials Data on H3Se2NO6 by Materials Project

Abstract

N2(H3(SeO3)2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one H3(SeO3)2 framework. In the H3(SeO3)2 framework, there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the third 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 trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.78 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.77 Å. There are six 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 bent 120 degrees geometry to one H1+ and 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 bent 120 degrees geometry to one H1+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2+ atom.