Materials Data on Cu2Ag(SO5)2 by Materials Project
AgCu2(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 six shorter (2.69 Å) and two longer (2.71 Å) Ag–O bond lengths. Cu+2.50+ 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 1.80–2.53 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 39–55°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+, two equivalent Cu+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ag3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag3+, one Cu+2.50+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.