Materials Data on CuSn3H27C9NCl by Materials Project

Abstract

CuSn3C9NH27Cl crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of eight CuSn3C9NH27Cl clusters. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In four of the CuSn3C9NH27Cl clusters, Cu1+ is bonded in a linear geometry to one N3- and one Cl1- atom. The Cu–N bond length is 1.88 Å. The Cu–Cl bond length is 2.11 Å. Sn4+ is bonded to three C4- and one N3- atom to form corner-sharing SnC3N tetrahedra. There are one shorter (2.16 Å) and two longer (2.17 Å) Sn–C bond lengths. The Sn–N bond length is 2.18 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one Cu1+ and three equivalent Sn4+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. Cl1- is bonded in a single-bond geometry to one Cu1+ atom.