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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
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
Na2VO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, edges with two NaO6 octahedra, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–74°. There are a spread of Na–O bond distances ranging from 2.37–2.47 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.58 Å. In the fourth Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two NaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. There are two inequivalent V sites. In the first V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with three NaO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.71–1.88 Å. In the second V site, V is bonded to four O atoms to form VO4 tetrahedra that share corners with four NaO6 octahedra, a cornercorner with one VO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one V atom. In the second O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V tetrahedra. In the third O site, O is bonded to three Na and one V atom to form a mixture of edge and corner-sharing ONa3V trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one V atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the seventh O site, O is bonded to three Na and one V atom to form a mixture of distorted edge and corner-sharing ONa3V trigonal pyramids. In the eighth O site, O is bonded in a T-shaped geometry to three Na atoms.
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
NaV2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.90 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.50+ atoms.
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
NaV5O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six VO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Na–O bond distances ranging from 2.28–2.37 Å. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 1.94–2.18 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–24°. There are a spread of V–O bond distances ranging from 2.13–2.20 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent NaO6 octahedra, edges with three equivalent NaO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.93–2.09 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent VO6 octahedra, and edges with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of V–O bond distances ranging from 1.92–2.21 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the third O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Na1+ and three V3+ atoms to form a mixture of corner and edge-sharing ONa2V3 square pyramids. In the eighth O2- site, O2- is bonded to five V3+ atoms to form a mixture of corner and edge-sharing OV5 square pyramids.
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