Materials Data on Zn2AgWO6 by Materials Project

Abstract

WAgZn2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent AgO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There is four shorter (1.94 Å) and two longer (1.99 Å) W–O bond length. Ag2+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with six equivalent WO6 octahedra and corners with eight equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Ag–O bond distances ranging from 2.11–2.75 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent AgO6 octahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–95°. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag2+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Ag2+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one W6+, one Ag2+, and two equivalent Zn2+ atoms.