Materials Data on Ga2WO6 by Materials Project

Abstract

WGa2O6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of W–O bond distances ranging from 1.92–2.01 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with six equivalent WO6 octahedra, and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share corners with two equivalent WO6 octahedra, corners with six GaO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ga–O bond distances ranging from 1.95–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+ and two Ga3+ atoms.