Materials Data on Ga2WO6 by Materials Project

Abstract

WGa2O6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.84–2.45 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.08 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and three Ga3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one W6+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two Ga3+ atoms.