SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
Li4V3OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.09 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.14 Å) and one longer (2.28 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.97–2.55 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.84–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–76°. There are a spread of Li–F bond distances ranging from 1.90–1.94 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.99 Å) and one longer (2.36 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.91–2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.53 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.85 Å) and one longer (1.93 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.15 Å. In the second V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.93–2.04 Å. In the third V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.91–2.03 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There is one shorter (1.86 Å) and one longer (1.94 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.97–2.17 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the seventeenth F1- site, F1- is bonded in a distorted tetrahedral geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the twentieth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V3+ atom. In the twenty-first F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ 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
Li11V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–75°. There are a spread of Li–F bond distances ranging from 1.88–2.02 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.06 Å) and one longer (2.18 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.37 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.07 Å. There are a spread of Li–F bond distances ranging from 1.93–2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.65 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.56 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.92–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.24 Å. There are a spread of Li–F bond distances ranging from 1.88–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with three VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–76°. There are a spread of Li–F bond distances ranging from 1.87–2.03 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 2.26 Å. There are a spread of Li–F bond distances ranging from 1.92–2.39 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.02 Å) and one longer (2.21 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.67 Å. In the tenth Li1+ site, Li1+ is bonded to one O2- and four F1- atoms to form distorted LiOF4 trigonal bipyramids that share corners with three VO2F4 octahedra and edges with two VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–68°. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 1.91–2.19 Å. In the eleventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.00 Å) and one longer (2.66 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 1.93–2.52 Å. There are six inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.88 Å) and one longer (1.91 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.02–2.14 Å. In the second V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.94–2.08 Å. In the third V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.97 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.10 Å. In the fourth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, a cornercorner with one LiOF4 trigonal bipyramid, and an edgeedge with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 36–53°. There is one shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.01–2.08 Å. In the fifth V3+ site, V3+ is bonded to two O2- and four F1- atoms to form VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra, corners with two equivalent LiF4 tetrahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There is one shorter (1.88 Å) and one longer (1.92 Å) V–O bond length. There are a spread of V–F bond distances ranging from 2.03–2.14 Å. In the sixth V3+ site, V3+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra, a cornercorner with one LiF4 tetrahedra, and a cornercorner with one LiOF4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–48°. The V–O bond length is 1.88 Å. There are a spread of V–F bond distances ranging from 1.90–2.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two V3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and two V3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form a mixture of distorted corner and edge-sharing FLi2V2 trigonal pyramids. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a distorted see-saw-like geometry to two Li1+ and two V3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the sixth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share corners with four FLi3V tetrahedra and a cornercorner with one FLi2V2 trigonal pyramid. In the seventh F1- site, F1- is bonded to three Li1+ and one V3+ atom to form corner-sharing FLi3V tetrahedra. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the ninth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra and corners with five FLi2V2 trigonal pyramids. In the tenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V trigonal pyramids that share a cornercorner with one FLi3V tetrahedra and corners with three equivalent FLi2V2 trigonal pyramids. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Li1+ and one V3+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the fifteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one V3+ atom. In the sixteenth F1- site, F1- is bonded to three Li1+ and one V3+ atom to form distorted FLi3V tetrahedra that share corners with two equivalent FLi3V tetrahedra, corners with three FLi2V2 trigonal pyramids, and an edgeedge with one FLi2V2 trigonal pyramid. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V3+ atom. In the eighteenth F1- site, F1- is bonded to two Li1+ and two V3+ atoms to form distorted corner-sharing FLi2V2 trigonal pyramids. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two V3+ atoms.
Li2VO2F is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (1.87 Å) and one longer (2.44 Å) Li–O bond lengths. There are two shorter (2.03 Å) and two longer (2.39 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 equivalent LiO3F3 octahedra, corners with three VO5F octahedra, edges with three VO5F octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are one shorter (2.17 Å) and two longer (2.22 Å) Li–O bond lengths. There are one shorter (2.02 Å) and two longer (2.08 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO4F2 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with seven LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.22–2.27 Å. There are two shorter (2.03 Å) and one longer (2.10 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two equivalent F1- atoms to form distorted LiO4F2 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO4F2 octahedra, and edges with five LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.92–2.42 Å. Both Li–F bond lengths are 2.11 Å. In the fifth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.19–2.21 Å. There are one shorter (2.03 Å) and two longer (2.09 Å) Li–F bond lengths. In the sixth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with three LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.17–2.22 Å. All Li–F bond lengths are 2.07 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are two shorter (1.93 Å) and two longer (2.44 Å) Li–O bond lengths. There are one shorter (2.11 Å) and one longer (2.28 Å) Li–F bond lengths. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. The Li–F bond length is 2.24 Å. In the ninth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share a cornercorner with one LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO5F octahedra, and edges with six LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are two shorter (2.21 Å) and one longer (2.34 Å) Li–O bond lengths. All Li–F bond lengths are 2.05 Å. In the tenth Li1+ site, Li1+ is bonded to three O2- and three F1- atoms to form LiO3F3 octahedra that share corners with two equivalent LiO3F3 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with nine LiO3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. All Li–O bond lengths are 2.20 Å. There are one shorter (2.00 Å) and two longer (2.11 Å) Li–F bond lengths. There are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to five O2- and one F1- atom to form VO5F octahedra that share corners with three LiO3F3 octahedra, edges with three LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 2.01–2.06 Å. The V–F bond length is 2.15 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the third V3+ site, V3+ is bonded to four O2- and two equivalent F1- atoms to form VO4F2 octahedra that share corners with four LiO3F3 octahedra, an edgeedge with one LiO4F2 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of V–O bond distances ranging from 1.97–2.02 Å. Both V–F bond lengths are 2.18 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five LiO3F3 octahedra, edges with six LiO3F3 octahedra, and edges with six VO5F octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO3F3 octahedra, edges with five LiO3F3 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of V–O bond distances ranging from 2.05–2.07 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form distorted OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. In the second O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi3V3 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the third O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent OLi3V3 octahedra, corners with four FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one FLi6 octahedra, corners with five OLi3V3 octahedra, edges with four FLi3V3 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the seventh O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eighth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share a cornercorner with one OLi3V3 octahedra, corners with five FLi6 octahedra, edges with two FLi3V3 octahedra, and edges with ten OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 1–20°. In the ninth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the tenth O2- site, O2- is bonded to three Li1+ and three V3+ atoms to form OLi3V3 octahedra that share corners with two equivalent FLi6 octahedra, corners with four OLi6 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with two equivalent FLi3V3 octahedra, corners with four OLi3V3 octahedra, edges with five FLi6 octahedra, and edges with seven OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. In the second F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. In the third F1- site, F1- is bonded to three Li1+ and three V3+ atoms to form FLi3V3 octahedra that share corners with three OLi3V3 octahedra, corners with three FLi6 octahedra, edges with three FLi6 octahedra, and edges with nine OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fourth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share a cornercorner with one FLi3V3 octahedra, corners with five OLi3V3 octahedra, edges with four FLi6 octahedra, and edges with eight OLi3V3 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. In the fifth F1- site, F1- is bonded to six Li1+ atoms to form FLi6 octahedra that share corners with six OLi3V3 octahedra, edges with six OLi3V3 octahedra, and edges with six FLi6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.
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