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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
NaV4Mn3O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent VO6 octahedra. All Na–O bond lengths are 2.69 Å. V+4.25+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent VO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 35°. All V–O bond lengths are 1.96 Å. Mn2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 2.05 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Mn2+ atom.
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