Materials Data on NbAgWO7 by Materials Project

Abstract

NbWO6AgO crystallizes in the orthorhombic Imma space group. The structure is three-dimensional and consists of two AgO ribbons oriented in the (1, 0, 0) direction and one NbWO6 framework. In each AgO ribbon, Ag3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 1.99 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag3+ atoms. In the NbWO6 framework, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–42°. There are four shorter (1.99 Å) and two longer (2.03 Å) Nb–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is two shorter (1.93 Å) and four longer (1.94 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb5+ and one W6+ atom.