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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
Na14Fe2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.43 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are three shorter (2.38 Å) and one longer (2.40 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with three equivalent FeO4 tetrahedra, corners with ten NaO4 tetrahedra, and edges with six NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.40 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.42 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.46 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.47 Å. In the twelfth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the thirteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two FeO4 tetrahedra, corners with twelve NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.43 Å. In the fourteenth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with fourteen NaO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and edges with four NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.45 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.12 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with six NaO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.11 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the second O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a body-centered cubic geometry to eight Na1+ atoms. In the fifth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the sixth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the eighth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids. In the ninth O2- site, O2- is bonded to six Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa6Fe pentagonal bipyramids.
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
Na2FeO2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are two shorter (2.35 Å) and two longer (2.37 Å) Na–O bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. O2- is bonded to four equivalent Na1+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing ONa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–29°.
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
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
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
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
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
NaFeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent FeO6 octahedra. All Na–O bond lengths are 2.71 Å. Fe is bonded to six equivalent O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Fe–O bond lengths are 1.92 Å. O is bonded to four equivalent Na and two equivalent Fe atoms to form a mixture of distorted edge, corner, and face-sharing ONa4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
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