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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
V(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two V(PO3)2 ribbons oriented in the (1, 0, 1) direction. V2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V2+ 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
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
V4(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent V+2.25+ sites. In the first V+2.25+ site, V+2.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, edges with two VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. In the second V+2.25+ site, V+2.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with six PO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of V–O bond distances ranging from 2.15–2.24 Å. In the third V+2.25+ site, V+2.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with six PO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of V–O bond distances ranging from 2.15–2.24 Å. In the fourth V+2.25+ site, V+2.25+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, edges with two VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of V–O bond distances ranging from 2.09–2.16 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six VO6 octahedra and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two V+2.25+ and one P5+ 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
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