Materials Data on SeS4(NCl)3 by Materials Project

Abstract

SeS4(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SeS4(NCl)3 clusters. there are six inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the fourth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.59 Å. In the fifth N+4.33+ site, N+4.33+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the sixth N+4.33+ site, N+4.33+ is bonded in a distorted bent 150 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.26–2.80 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.28–2.81 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+4.33+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.98 Å. In the seventh S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.93 Å. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.95 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Se2- and two S2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se2- and two S2- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom.