Materials Data on Cu4H18C6S3I4 by Materials Project

Abstract

Cu4C6H18S3I4 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Cu4C6H18S3I4 sheets oriented in the (0, 1, 0) direction. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two S2- and two equivalent I1- atoms to form a mixture of edge and corner-sharing CuS2I2 tetrahedra. There are one shorter (2.28 Å) and one longer (2.36 Å) Cu–S bond lengths. Both Cu–I bond lengths are 2.63 Å. In the second Cu1+ site, Cu1+ is bonded to one S2- and three I1- atoms to form a mixture of edge and corner-sharing CuSI3 tetrahedra. The Cu–S bond length is 2.33 Å. There are two shorter (2.67 Å) and one longer (2.72 Å) Cu–I bond lengths. In the third Cu1+ site, Cu1+ is bonded to one S2- and three I1- atoms to form a mixture of edge and corner-sharing CuSI3 tetrahedra. The Cu–S bond length is 2.34 Å. There are two shorter (2.65 Å) and one longer (2.68 Å) Cu–I bond lengths. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.81 Å. In the second C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C2- site, C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.09 Å. The C–S bond length is 1.81 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two Cu1+ and two equivalent C2- atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent C2- atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to two equivalent Cu1+ and two equivalent C2- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three Cu1+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Cu1+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Cu1+ atoms.