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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
VO2 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. V4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent V4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V4+ 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
VO2 is Rutile structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V4+ 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 49–51°. There are a spread of V–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent V4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent V4+ 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
V6O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ 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 0–26°. There are a spread of V–O bond distances ranging from 1.81–2.05 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent V+4.33+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted corner and edge-sharing OV4 tetrahedra. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent V+4.33+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms.
V2O5 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2O5 sheet oriented in the (0, 0, 1) direction. V5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.81–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ 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
V3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form edge-sharing VO6 octahedra. There is four shorter (1.88 Å) and two longer (1.96 Å) V–O bond length. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.15 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent V atoms. In the second O site, O is bonded in a linear geometry to two V atoms. In the third O site, O is bonded in a water-like geometry to two equivalent V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent V 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
V2O5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent O2- atoms. All O–O bond lengths are 2.74 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and two equivalent O2- atoms. In the third O2- site, O2- is bonded to four equivalent V5+ atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids.