Materials Data on SbS3N2Cl7 by Materials Project

Abstract

SbCl6N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N2S3Cl clusters and eight SbCl6 clusters. In each N2S3Cl cluster, there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.58 Å) N–S bond length. In the second N5+ site, N5+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N5+ and one Cl1- atom. The S–Cl bond length is 2.11 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N5+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N5+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.38–2.46 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.