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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga2WO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2WO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2WO6 by Materials Project

WGa2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with eight equivalent GaO6 octahedra and edges with two equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There is four shorter (1.95 Å) and two longer (1.97 Å) W–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent WO6 octahedra, corners with four equivalent GaO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one GaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ga–O bond distances ranging from 1.98–2.04 Å. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2WO6 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2(WO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga(W3O10)4 by Materials Project

Ga(W3O10)4 is Tungsten structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of two Ga(W3O10)4 clusters. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.73–2.32 Å. Ga is bonded in a tetrahedral geometry to four equivalent O atoms. All Ga–O bond lengths are 1.83 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent W atoms. In the second O site, O is bonded in a single-bond geometry to one W atom. In the third O site, O is bonded in a distorted single-bond geometry to three equivalent W and one Ga atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms.

36 MATERIALS SCIENCE↗