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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
Pb2FeReO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Re–O bond distances ranging from 1.95–1.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 2.02–2.09 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent ReO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.71–2.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Re5+, one Fe3+, and four equivalent Pb2+ atoms.