Materials Data on Cu2Ag(SeO5)2 by Materials Project

AgCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.84 Å. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.39 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.