Materials Data on Cu2AgH(SO5)2 by Materials Project

Abstract

AgCu2H(SO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded to eight O2- atoms to form distorted AgO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.63–2.68 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SO4 tetrahedra, edges with two equivalent AgO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.86–2.44 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent AgO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one AgO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+, two equivalent Cu2+, and one S6+ atom.