Materials Data on Cu2H13C2S2NO11 by Materials Project

Abstract

(CH3)2Cu2H5S2O11NH2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonia molecules; eight medicinal charcoal molecules; and two Cu2H5S2O11 sheets oriented in the (0, 1, 0) direction. In each Cu2H5S2O11 sheet, there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three SO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.45 Å. In the second Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.96–2.70 Å. In the third Cu1+ site, Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cu–O bond distances ranging from 1.94–2.44 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cu1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Cu1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Cu1+ and one S2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu1+ and one S2- atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two H1+ atoms.