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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
CrCo4SbO8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) Cr–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.18 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cr3+ and three Co2+ atoms to form distorted OCrCo3 trigonal pyramids that share corners with six OCrCo3 trigonal pyramids and an edgeedge with one OCo3Sb trigonal pyramid. In the second O2- site, O2- is bonded to three Co2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing OCo3Sb trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cr3+, two Co2+, and one Sb5+ atom.