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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
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
ReMn2FeO6 crystallizes in the monoclinic P2_1/c 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. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Re–O bond distances ranging from 1.91–1.98 Å. Mn2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.14–2.74 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Re5+, three equivalent Mn2+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Re5+, three equivalent Mn2+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Re5+, two equivalent Mn2+, and one Fe3+ atom to form distorted corner-sharing OMn2FeRe tetrahedra.