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DOE OSTI2020

Materials Data on CrHgO4 by Materials Project

CrHgO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr6+ and two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrHgO4 by Materials Project

CrHgO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.64 Å) and two longer (1.71 Å) Cr–O bond length. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr2HgO4 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 CrHg5O6 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr2Hg2O9 by Materials Project

Cr2Hg2O9 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cr2Hg2O9 sheets oriented in the (0, 0, 1) direction. Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.62 Å) and two longer (1.74 Å) Cr–O bond length. Hg is bonded in a 2-coordinate geometry to three O atoms. There are two shorter (2.09 Å) and one longer (2.54 Å) Hg–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Hg atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Hg atom. In the fifth O site, O is bonded in a single-bond geometry to one Cr atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cr2HgO7 by Materials Project

36 MATERIALS SCIENCE↗