DOI: 10.17188/1754511
title: Materials Data on ReH12C3S3(NCl)6 by Materials Project

description: ReCN2H4SCl5C2N4H8S2Cl crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight C2N4H8S2Cl clusters and eight ReCN2H4SCl5 clusters. In each C2N4H8S2Cl cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. The C–S bond length is 1.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one C4+ and one S2- atom. The S–S bond length is 2.03 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one Cl1- atom. The S–Cl bond length is 3.36 Å. Cl1- is bonded in a 1-coordinate geometry to one S2- atom. In each ReCN2H4SCl5 cluster, Re6+ is bonded in an octahedral geometry to one S2- and five Cl1- atoms. The Re–S bond length is 2.44 Å. There are a spread of Re–Cl bond distances ranging from 2.36–2.40 Å. C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. S2- is bonded in a bent 120 degrees geometry to one Re6+ and one C4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom.