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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
Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO3F3 octahedra, corners with four equivalent VO6 octahedra, edges with four VO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. There are one shorter (2.01 Å) and one longer (2.15 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two LiO4F2 octahedra, corners with four equivalent VO4F2 octahedra, edges with four VO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. There are a spread of Li–F bond distances ranging from 2.00–2.26 Å. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one VO4F2 octahedra, corners with five LiO4F2 octahedra, edges with four VO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.03–2.16 Å. There are two shorter (2.08 Å) and one longer (2.12 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form LiO4F2 octahedra that share a cornercorner with one VO6 octahedra, corners with five LiO3F3 octahedra, edges with four VO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.01–2.21 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Li–F bond lengths. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO4F2 octahedra, corners with five LiO4F2 octahedra, edges with four VO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of V–O bond distances ranging from 1.97–2.16 Å. In the second V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share a cornercorner with one VO6 octahedra, corners with five LiO3F3 octahedra, edges with four VO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of V–O bond distances ranging from 1.94–2.06 Å. There are one shorter (2.16 Å) and one longer (2.17 Å) V–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi4V2 octahedra, corners with five OLi4V2 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent V3+ atoms to form OLi4V2 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two OLi4V2 octahedra, corners with four equivalent FLi4V2 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the fourth O2- site, O2- is bonded to four Li1+ and two V3+ atoms to form OLi4V2 octahedra that share corners with two OLi3V3 octahedra, corners with four equivalent FLi6 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Li1+ and two equivalent V3+ atoms to form FLi4V2 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi4V2 octahedra, corners with five OLi4V2 octahedra, edges with four FLi4V2 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 3–9°.
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
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