Materials Data on SbS2N by Materials Project

Abstract

SbNS2 is alpha Np-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two SbNS2 clusters. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.89 Å. In the second Sb3+ site, Sb3+ is bonded in an L-shaped geometry to two S2- atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Sb–S bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.54 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.66 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Sb3+ and one N1+ atom. In the second S2- site, S2- is bonded in a water-like geometry to two N1+ atoms. In the third S2- site, S2- is bonded in an L-shaped geometry to two Sb3+ atoms. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two Sb3+ atoms.