Materials Data on Se2S(NCl)2 by Materials Project

Abstract

Se2S(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Se2S(NCl)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.58 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.81 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.32–3.08 Å. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one N4+ and two equivalent Cl1- atoms. There are one shorter (3.07 Å) and one longer (3.25 Å) Se–Cl bond lengths. S2- is bonded in a bent 120 degrees geometry to two N4+ and one Cl1- atom. The S–Cl bond length is 3.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Se2- and one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.