Materials Data on SeS4N3Cl5 by Materials Project

Abstract

N3SeS4Cl5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two N3SeS4Cl5 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N5+ site, N5+ 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 N5+ site, N5+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.56 Å) N–S bond length. Se2- is bonded to six Cl1- atoms to form corner-sharing SeCl6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Se–Cl bond distances ranging from 2.23–2.86 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.01 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the third S2- site, S2- is bonded in a bent 120 degrees geometry to two N5+ atoms. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Se2- and two S2- 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 single-bond geometry to one Se2- atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Se2- atoms.