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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
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
(VF4)2VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two VF4 sheets oriented in the (0, 0, 1) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In each VF4 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–30°. There are a spread of V–F bond distances ranging from 1.76–1.98 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the VOF3 sheet, there are two inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a distorted octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.62 Å) and one longer (2.16 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.80–2.09 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The V–O bond length is 1.63 Å. There are a spread of V–F bond distances ranging from 1.77–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.33+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+4.33+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V+4.33+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V+4.33+ 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
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