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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga2HgO4 by Materials Project

HgGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent O2- atoms to form HgO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Hg–O bond lengths are 2.22 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent HgO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.05 Å. O2- is bonded to one Hg2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2HgO4 by Materials Project

HgGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.67 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing GaO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.88–2.00 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing GaO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to one Hg2+ and three Ga3+ atoms to form distorted corner-sharing OGa3Hg tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Hg2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2HgO4 by Materials Project

HgGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Hg–O bond distances ranging from 2.44–2.66 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ga–O bond distances ranging from 2.01–2.06 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ga–O bond distances ranging from 2.00–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three Ga3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Hg2+ and three equivalent Ga3+ atoms to form distorted edge-sharing OGa3Hg2 square pyramids. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and three Ga3+ atoms.

36 MATERIALS SCIENCE↗