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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
V2OF6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one V2OF6 ribbon oriented in the (1, 0, 0) direction. there are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 16°. The V–O bond length is 1.89 Å. There are a spread of V–F bond distances ranging from 1.75–2.13 Å. In the second V4+ site, V4+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.75 Å) and one longer (2.06 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.79–2.29 Å. In the third V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted edge-sharing VOF5 octahedra. The V–O bond length is 2.08 Å. There are a spread of V–F bond distances ranging from 1.75–2.01 Å. In the fourth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 16°. The V–O bond length is 1.84 Å. There are a spread of V–F bond distances ranging from 1.73–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V4+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the tenth F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a water-like geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one V4+ 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
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
V6O7F5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent V+3.17+ sites. In the first V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO5F octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are two shorter (1.99 Å) and two longer (2.01 Å) V–O bond lengths. There are one shorter (2.11 Å) and one longer (2.12 Å) V–F bond lengths. In the second V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.93 Å) and one longer (2.05 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.05–2.10 Å. In the third V+3.17+ site, V+3.17+ is bonded to three O2- and three F1- atoms to form VO3F3 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.96 Å) and one longer (1.99 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.04–2.09 Å. In the fourth V+3.17+ site, V+3.17+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.82–1.99 Å. The V–F bond length is 2.39 Å. In the fifth V+3.17+ site, V+3.17+ is bonded to four O2- and two F1- atoms to form VO4F2 octahedra that share corners with eight VO3F3 octahedra and edges with two VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are two shorter (1.99 Å) and two longer (2.02 Å) V–O bond lengths. There are one shorter (2.12 Å) and one longer (2.13 Å) V–F bond lengths. In the sixth V+3.17+ site, V+3.17+ is bonded to two equivalent O2- and four F1- atoms to form VO2F4 octahedra that share corners with eight VO4F2 octahedra and edges with two VO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 2.03–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three V+3.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three V+3.17+ 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