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Lix0CoO2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two cobalt dihydroxide molecules. Co4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.56 Å. O2- is bonded in a single-bond geometry to one Co4+ atom.
Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.98 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the seventh Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.81 Å) and one longer (1.91 Å) Co–O bond length. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.89 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.98 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There is one shorter (1.88 Å) and five longer (1.89 Å) Co–O bond length. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms.
Lix0CoO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.99 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.91 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.90 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with five CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Co–O bond distances ranging from 1.86–1.89 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms.
Co9O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Co+2.89+ sites. In the first Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.78–2.19 Å. In the second Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 1.97–2.25 Å. In the third Co+2.89+ site, Co+2.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.58–2.44 Å. In the fourth Co+2.89+ site, Co+2.89+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.97–2.12 Å. In the fifth Co+2.89+ site, Co+2.89+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.68–2.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted square co-planar geometry to four equivalent Co+2.89+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Co+2.89+ atoms. In the third O2- site, O2- is bonded to five Co+2.89+ atoms to form distorted edge-sharing OCo5 square pyramids. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.89+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co+2.89+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Co+2.89+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to six Co+2.89+ atoms.
Lix0CoO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the third Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.74–1.91 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.91 Å. In the fifth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the sixth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.74–1.90 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–1.91 Å. In the eighth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Co–O bond distances ranging from 1.75–1.90 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the tenth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Co–O bond distances ranging from 1.75–1.91 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the twelfth Co4+ site, Co4+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Co–O bond distances ranging from 1.83–1.94 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Co4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Co4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Co4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Co4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms.
Lix0CoO2 is zeta iron carbide-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There is four shorter (1.87 Å) and two longer (1.90 Å) Co–O bond length. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.84–1.90 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ 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
CoO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CoO4 clusters. Co is bonded in a tetrahedral geometry to four O atoms. There are a spread of Co–O bond distances ranging from 1.60–1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co 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
Lix0CoO2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Lix0CoO2 sheets oriented in the (0, 0, 1) direction. Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. O2- is bonded in a 3-coordinate geometry to three equivalent Co4+ 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