Materials Data on Na3Ag3W2(OF)6 by Materials Project

Abstract

Na3W2Ag3(OF)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six equivalent F1- atoms. There are three shorter (2.34 Å) and three longer (2.56 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedral tilt angles are 36°. All Na–F bond lengths are 2.34 Å. W6+ is bonded to three equivalent O2- and three equivalent F1- atoms to form distorted WO3F3 octahedra that share corners with three equivalent NaF6 octahedra and corners with three equivalent AgO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. All W–O bond lengths are 1.82 Å. All W–F bond lengths are 2.10 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent WO3F3 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ag–O bond lengths are 2.49 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal planar geometry to three equivalent O2- atoms. All Ag–O bond lengths are 2.30 Å. O2- is bonded in a 3-coordinate geometry to one W6+ and two Ag1+ atoms. F1- is bonded in a 4-coordinate geometry to three Na1+ and one W6+ atom.