Materials Data on Ga2WO6 by Materials Project

Abstract

WGa2O6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with four equivalent GaO6 octahedra and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of W–O bond distances ranging from 1.81–2.16 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent WO6 octahedra and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. In the third Ga3+ site, Ga3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are four shorter (1.94 Å) and two longer (2.46 Å) Ga–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one W6+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 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.