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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnHgO3 by Materials Project

MnHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent HgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.94 Å. Hg2+ is bonded to twelve equivalent O2- atoms to form HgO12 cuboctahedra that share corners with twelve equivalent HgO12 cuboctahedra, faces with six equivalent HgO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Hg–O bond lengths are 2.75 Å. O2- is bonded in a distorted linear geometry to two equivalent Mn4+ and four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2HgO4 by Materials Project

Mn2HgO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent HgO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.34 Å) Mn–O bond lengths. Hg2+ is bonded to four equivalent O2- atoms to form HgO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. All Hg–O bond lengths are 2.27 Å. O2- is bonded to three equivalent Mn3+ and one Hg2+ atom to form a mixture of distorted edge and corner-sharing OMn3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Hg2O7 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↗