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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
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
LiNi(PO3)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.96–2.06 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.94–2.04 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two NiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ 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
Li15Ni8(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.01 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.48 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.40 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.07 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the tenth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.41 Å. In the eleventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.38 Å. In the twelfth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.38 Å. In the thirteenth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. In the fourteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two NiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.01 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.96–2.16 Å. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.18 Å. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.18 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.13 Å. In the fifth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. In the sixth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.17 Å. In the seventh Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.96–2.20 Å. In the eighth Ni site, Ni is bonded to six O atoms to form distorted NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 33–36°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 33–35°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–36°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–48°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–49°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Ni and one P atom. In the second O site, O is bonded in a linear geometry to one Ni and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Ni, and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ni, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ni, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ni and one P atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Ni, and one P atom. In the eighth O site, O is bonded in a distorted see-saw-like geometry to two Li, one Ni, and one P atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Ni, and one P atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Ni, and one P atom. In the eleventh O site, O is bonded in a trigonal pyramidal geometry to two Li, one Ni, and one P atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Li, one Ni, and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Li, one Ni, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal bipyramidal geometry to three Li, one Ni, and one P atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Ni, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ni, and one P atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li, one Ni, and one P atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Ni, and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ni, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Ni, and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Ni, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Ni, and one P atom. In the twenty-third O site, O is bonded in a linear geometry to one Ni and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to one Ni and one P atom. In the twenty-fifth O site, O is bonded in a linear geometry to one Ni and one P atom. In the twenty-sixth O site, O is bonded in a linear geometry to one Ni and one P atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Ni, and one P atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Ni, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ni, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Ni, and one P atom. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li, one Ni, and one P atom. In the thirty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Ni, and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to two Li, one Ni, and one P atom. In the thirty-fourth O site, O is bon
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