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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
BiCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 43°. All Mn–O bond lengths are 2.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Bi–O bond lengths are 2.63 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Mn+4.50+, one Cu1+, and one Bi3+ atom.