Materials Data on GaCu(WO4)2 by Materials Project

Abstract

CuGa(WO4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/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 CuO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of W–O bond distances ranging from 1.84–2.18 Å. Cu1+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Cu–O bond distances ranging from 2.13–2.22 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with eight equivalent WO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Ga–O bond distances ranging from 1.97–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu1+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one W6+, one Cu1+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent W6+ and one Cu1+ atom.