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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
DyMn2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent O2- atoms to form distorted DyO6 octahedra that share corners with six equivalent MnO5 trigonal bipyramids and edges with six equivalent DyO6 octahedra. All Dy–O bond lengths are 2.31 Å. Mn+2.50+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent DyO6 octahedra, corners with six equivalent MnO5 trigonal bipyramids, and edges with three equivalent MnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are one shorter (1.99 Å) and four longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Dy3+ and one Mn+2.50+ atom to form ODy3Mn tetrahedra that share corners with nine equivalent ODy3Mn tetrahedra, corners with four equivalent OMn4 trigonal pyramids, and edges with three equivalent ODy3Mn tetrahedra. In the second O2- site, O2- is bonded to four equivalent Mn+2.50+ atoms to form OMn4 trigonal pyramids that share corners with four equivalent ODy3Mn tetrahedra, corners with six equivalent OMn4 trigonal pyramids, and edges with three equivalent OMn4 trigonal pyramids.