Materials Data on CoS3N3O2 by Materials Project

Abstract

CoN3S3O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CoN3S3O2 clusters. Co3+ is bonded in a distorted tetrahedral geometry to two N+2.33+ and two S2- atoms. Both Co–N bond lengths are 1.64 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Co–S bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Co3+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Co3+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+2.33+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Co3+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Co3+ and one N+2.33+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+2.33+ atom.