Materials Data on CsS2N3O4 by Materials Project

Abstract

CsN3S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.58 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a linear geometry to two N+3.67+ atoms. There is one shorter (1.16 Å) and one longer (1.21 Å) N–N bond length. In the second N+3.67+ site, N+3.67+ is bonded in a single-bond geometry to one N+3.67+ atom. In the third N+3.67+ site, N+3.67+ is bonded in a trigonal non-coplanar geometry to one N+3.67+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) N–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom.