Materials Data on SeS2(NCl)2 by Materials Project

Abstract

SeS2(NCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SeS2(NCl)2 clusters. there are four 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 1.80 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 two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. In the third 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 1.59 Å. In the fourth N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.48–3.10 Å. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one N4+, one S2-, and four Cl1- atoms. The Se–S bond length is 2.33 Å. There are a spread of Se–Cl bond distances ranging from 2.33–3.40 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 3.12 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N4+, one Se2-, and one Cl1- atom. The S–Cl bond length is 3.13 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Se2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom.