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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
RhCoS4 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six S2- atoms to form RhS6 octahedra that share corners with four equivalent RhS6 octahedra, corners with eight equivalent CoS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Rh–S bond distances ranging from 2.38–2.41 Å. Co4+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with four equivalent CoS6 octahedra, corners with eight equivalent RhS6 octahedra, and corners with six SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are two shorter (2.32 Å) and four longer (2.34 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Rh4+, one Co4+, and one S2- atom to form distorted SCoRh2S tetrahedra that share a cornercorner with one CoS6 octahedra, corners with two equivalent RhS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°. The S–S bond length is 2.17 Å. In the second S2- site, S2- is bonded to one Rh4+, two equivalent Co4+, and one S2- atom to form distorted SCo2RhS tetrahedra that share a cornercorner with one RhS6 octahedra, corners with two equivalent CoS6 octahedra, and corners with fifteen SCoRh2S tetrahedra. The corner-sharing octahedra tilt angles range from 75–79°. The S–S bond length is 2.15 Å.