Materials Data on Cu6MoC20S4N5Cl9 by Materials Project

Abstract

MoCu6S4Cl9(C)5(C3N)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twenty 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; twenty methane molecules; and four MoCu6S4Cl9 clusters. In each MoCu6S4Cl9 cluster, Mo2+ is bonded to four S2- atoms to form MoS4 tetrahedra that share an edgeedge with one CuS2Cl2 trigonal pyramid. There are three shorter (2.26 Å) and one longer (2.28 Å) Mo–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–S bond lengths. There are one shorter (2.11 Å) and one longer (2.21 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted CuS2Cl2 trigonal pyramids that share an edgeedge with one MoS4 tetrahedra. Both Cu–S bond lengths are 2.41 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) Cu–Cl bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.09–3.08 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are one shorter (2.09 Å) and two longer (3.09 Å) Cu–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one Mo2+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms.