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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
La4ReCo3O12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with two equivalent ReO6 octahedra, and faces with six CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.68–2.94 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.95 Å) Re–O bond length. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent ReO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ReO6 octahedra, corners with four equivalent CoO6 octahedra, and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.94 Å) and two longer (2.07 Å) Co–O bond lengths. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Re6+, and one Co2+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two Co2+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Re6+, and one Co2+ atom.