Materials Data on S5N4O3 by Materials Project

Abstract

N4S5O3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N4S5O3 clusters. there are four inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.59 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.67 Å) and one longer (1.83 Å) N–S bond length. In the third N4+ site, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.60 Å) N–S bond length. In the fourth N4+ site, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the fifth S2- site, S2- is bonded in a distorted tetrahedral geometry to one N4+ and three O2- atoms. There is one shorter (1.45 Å) and two longer (1.46 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.