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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
NaV2O5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.66 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.67 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.72 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.72 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.68 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.67 Å. There are eight inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the second V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the third V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.01 Å. In the fourth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. In the fifth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.04 Å. In the sixth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.64–2.04 Å. In the seventh V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. In the eighth V+4.50+ site, V+4.50+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.03 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two V+4.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two V+4.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V+4.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V+4.50+ atom.
Na5VO4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent VO4 tetrahedra, corners with ten NaO4 tetrahedra, an edgeedge with one VO4 tetrahedra, and edges with three NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.47 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent VO4 tetrahedra, corners with eight equivalent NaO4 tetrahedra, and edges with four equivalent NaO4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.43 Å) Na–O bond lengths. V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with twelve NaO4 tetrahedra and edges with four equivalent NaO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.97 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing ONa5V octahedra. The corner-sharing octahedra tilt angles range from 60–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one V3+ 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
Na3V3O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.21 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.80 Å. There are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.76 Å) V–O bond length. In the second V+4.33+ site, V+4.33+ is bonded to six equivalent O2- atoms to form corner-sharing VO6 octahedra. All V–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Na1+ and one V+4.33+ 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
NaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three sodium molecules and one V13O18 framework. In the V13O18 framework, there are three inequivalent V+2.69+ sites. In the first V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the third V+2.69+ site, V+2.69+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All V–O bond lengths are 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.69+ atoms. In the second O2- site, O2- is bonded to five V+2.69+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.69+ 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
Na2VO4 crystallizes in the monoclinic P2_1/c 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 a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with two VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with three NaO6 octahedra, and an edgeedge with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.36–2.56 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra, corners with five VO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 68–81°. There are a spread of Na–O bond distances ranging from 2.33–2.59 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with four NaO6 octahedra, corners with five VO4 tetrahedra, an edgeedge with one NaO5 square pyramid, an edgeedge with one VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–80°. There are a spread of Na–O bond distances ranging from 2.28–2.55 Å. In the fourth Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with five VO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Na–O bond distances ranging from 2.32–2.64 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, corners with four equivalent NaO5 square pyramids, 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 55–59°. There is three shorter (1.72 Å) and one longer (1.87 Å) V–O bond length. 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 NaO5 square pyramid, a cornercorner with one VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of V–O bond distances ranging from 1.70–1.86 Å. There are eight inequivalent O sites. In the first 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 second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na and two V atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one V atom. In the fourth O site, O is bonded in a distorted see-saw-like geometry to three Na and one V atom. In the fifth O site, O is bonded to three Na and one V atom to form distorted corner-sharing ONa3V trigonal pyramids. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Na atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one V atom. In the eighth 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.
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 Pmmn space group. The structure is two-dimensional and consists of one NaV2O5 sheet oriented in the (0, 1, 0) direction. Na1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.45 Å. 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 1.67–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V+4.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one V+4.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent 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
NaV2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.79 Å. V+3.50+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three equivalent V+3.50+ atoms to form a mixture of distorted edge and corner-sharing ONaV3 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three equivalent V+3.50+ 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