Materials Data on YAg(WO4)2 by Materials Project

Abstract

AgY(WO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Y–O bond distances ranging from 2.27–2.37 Å. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent YO6 octahedra, corners with four equivalent AgO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of W–O bond distances ranging from 1.83–2.18 Å. Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ag–O bond distances ranging from 2.34–2.59 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one W6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one W6+, and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent W6+ atoms.