Materials Data on Cu2AgH(SeO5)2 by Materials Project

Abstract

AgCu2H(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 six shorter (2.59 Å) and two longer (2.82 Å) Ag–O bond lengths. Cu2+ 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 1.89–2.36 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 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 42–61°. There are a spread of Se–O bond distances ranging from 1.65–1.72 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 trigonal planar geometry to one Ag3+, one Cu2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom.