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 1.80 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 single-bond geometry to one N4+ and one Se2- atom. The Se–Se bond length is 2.44 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one N4+, one Se2-, and four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.42–3.48 Å. S2- is bonded in a bent 120 degrees geometry to two N4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Se2- atoms.