Materials Data on Se2SN2Cl by Materials Project

Abstract

N2Se2SCl crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four N2Se2SCl ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N+0.50+ sites. In the first N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. In the second N+0.50+ site, N+0.50+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.57 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.90 Å. In the second Se1+ site, Se1+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Se–Cl bond length is 2.91 Å. S2- is bonded in a bent 120 degrees geometry to two N+0.50+ and two equivalent Cl1- atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) S–Cl bond lengths. Cl1- is bonded in a 4-coordinate geometry to two Se1+ and two equivalent S2- atoms.