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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
Li5(CoO2)4 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 six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Li–O bond distances ranging from 1.78–1.90 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.33 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with six CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.39 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Li–O bond distances ranging from 1.78–1.90 Å. There are eight inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the second Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with three CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. In the third Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the fifth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is three shorter (1.95 Å) and three longer (1.97 Å) Co–O bond length. In the sixth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the seventh Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the eighth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form distorted edge-sharing OLi3Co3 pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the ninth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the tenth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form distorted edge-sharing OLi3Co3 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Co+2.75+ atoms to form edge-sharing OLi3Co3 octahedra. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+ and three Co+2.75+ atoms.
Li3(CoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. There are four inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There is four shorter (1.89 Å) and two longer (1.95 Å) Co–O bond length. In the second Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 2.04–2.13 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with six LiO6 octahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.96–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Co+3.25+ atoms to form OLi3Co2 square pyramids that share corners with nine OLi2Co3 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Co+3.25+ atoms to form OLi2Co3 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the third O2- site, O2- is bonded to one Li1+ and four Co+3.25+ atoms to form OLiCo4 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the fourth O2- site, O2- is bonded to three Li1+ and three Co+3.25+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+3.25+ atoms to form OLi3Co3 octahedra that share corners with six equivalent OLi3Co3 octahedra and edges with twelve OLi3Co2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to one Li1+ and four Co+3.25+ atoms to form OLiCo4 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.25+ atoms to form OLi2Co3 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi3Co2 square pyramids. In the eighth O2- site, O2- is bonded to three Li1+ and two Co+3.25+ atoms to form OLi3Co2 square pyramids that share corners with nine OLi3Co2 square pyramids, edges with four OLi3Co3 octahedra, and edges with four OLi2Co3 square pyramids.
Li3Fe(CoO2)4 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.18 Å) and four longer (2.21 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CoO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There is two shorter (1.97 Å) and four longer (2.01 Å) Fe–O bond length. There are three inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.09 Å) and four longer (2.11 Å) Co–O bond lengths. In the second Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.06 Å) and four longer (2.12 Å) Co–O bond lengths. In the third Co+2.50+ site, Co+2.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Fe3+, and two equivalent Co+2.50+ atoms to form OLi3FeCo2 octahedra that share corners with six equivalent OLi3FeCo2 octahedra and edges with twelve OLi2FeCo3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and three Co+2.50+ atoms to form OLi2FeCo3 octahedra that share corners with six equivalent OLi2FeCo3 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+ and four Co+2.50+ atoms to form OLi2Co4 octahedra that share corners with six equivalent OLi2Co4 octahedra and edges with twelve OLi3FeCo2 octahedra. The corner-sharing octahedral tilt angles are 0°.
Li8(CoO2)5 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 to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.03 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. There are five inequivalent Co+2.40+ sites. In the first Co+2.40+ site, Co+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.92–2.02 Å. In the second Co+2.40+ site, Co+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.87–2.02 Å. In the third Co+2.40+ site, Co+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fourth Co+2.40+ site, Co+2.40+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–1.90 Å. In the fifth Co+2.40+ site, Co+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.04 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.40+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Co+2.40+ atoms. In the third O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with three OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with two equivalent OLi4Co2 octahedra, and edges with four OLi3Co2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–46°. In the fourth O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with four OLi3Co2 trigonal bipyramids and edges with four OLi4Co2 octahedra. In the fifth O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with two equivalent OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with three equivalent OLi4Co2 octahedra, and edges with three OLi3Co2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the sixth O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with two OLi4Co2 octahedra, corners with three OLi3Co2 trigonal bipyramids, and edges with three OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with two OLi4Co2 octahedra, corners with three OLi3Co2 trigonal bipyramids, and edges with three OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+ and two Co+2.40+ atoms to form OLi3Co2 trigonal bipyramids that share corners with four OLi3Co2 trigonal bipyramids and edges with four OLi4Co2 octahedra. In the ninth O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with three OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with two equivalent OLi4Co2 octahedra, and edges with four OLi3Co2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the tenth O2- site, O2- is bonded to four Li1+ and two Co+2.40+ atoms to form distorted OLi4Co2 octahedra that share corners with two equivalent OLi4Co2 octahedra, a cornercorner with one OLi3Co2 trigonal bipyramid, edges with three equivalent OLi4Co2 octahedra, and edges with three OLi3Co2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°.