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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
Na3V3Mn2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.59 Å) Na–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. All V–O bond lengths are 1.75 Å. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Mn–O bond lengths are 2.05 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one Mn3+ atom.
NaVMnO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one V5+, and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two equivalent Mn2+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Mn2+ atom.
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