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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
V3Mn2NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent MnO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent VO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) V–O bond lengths. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.05 Å) and one longer (2.09 Å) Mn–O bond lengths. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent VO6 octahedra. All Ni–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent V+3.33+ and one Mn2+ atom to form distorted corner-sharing OMnV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.33+, one Mn2+, and one Ni2+ atom.