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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
Li9Fe4(PO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three PO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three PO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with three PO4 tetrahedra, and corners with four FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three PO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three PO4 tetrahedra, and corners with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with three PO4 tetrahedra, and corners with four FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with five LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.97 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.95 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the third O2- site, O2- is bonded to two Li1+ and two Fe+2.75+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form corner-sharing OLi2FeP tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Fe+2.75+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Fe+2.75+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form corner-sharing OLi3P tetrahedra. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra.
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
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