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DOE OSTI2020

Materials Data on Cr2HgS4 by Materials Project

HgCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent HgS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.42 Å. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Hg–S bond lengths are 2.55 Å. S2- is bonded to three equivalent Cr3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SCr3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2HgS4 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 Cr2HgS4 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↗