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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(CoO2)3 by Materials Project

Li(CoO2)3 is Ilmenite-like structured and crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Li–O bond distances ranging from 2.16–2.31 Å. There are six inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 1.85–1.91 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–50°. There are a spread of Co–O bond distances ranging from 1.89–2.04 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of Co–O bond distances ranging from 1.92–2.03 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 12–48°. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Co–O bond distances ranging from 1.88–1.91 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form a mixture of edge and corner-sharing OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(CoO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
NASA NTRS1992

Effects of 12-crown-4 ether on the electrochemical performance of CoO2 and TiS2 cathodes in Li polymer electrolyte cells

The effect of adding 12-crown-4 ether (12Cr4) to the polyethylene oxide (PEO) electrolyte on the electrochemical properties of cells with Li(x)CoO2 or TiS2 as the cathode was investigated. The polymer electrolyte films were: (1) PEO, LiBF4; (2) PEO, LiBF4 with 12Cr4; (3) Li(x)CoO2, PEO, and LiBF4; and (4) Li(x)CoO2, PEO, LiBF4, and 12Cr4. It was found that, although 12Cr4 improved the cell performance over cells without 12Cr4 in the shallow c/d cycles (cyclic voltammetric behavior), it did not seem to prolong the active life of the cell. The cells with CoO2 as the cathode failed after a few c/d cycles, while similar cells with TiS2 did not fail even after 12 c/d cycles. The probable cause of failure in the case of CoO2 is ascribed to the instability of the CoO2 cathode.

Nagasubramanian, G.↗
DOE OSTI2020

Materials Data on Li2(CoO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(CoO2)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(CoO2)3 by Materials Project

Li2(CoO2)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.03 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (1.95 Å) and four longer (2.08 Å) Co–O bond lengths. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(CoO2)3 by Materials Project

Li2(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are six inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six CoO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe(CoO2)4 by Materials Project

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8(CoO2)5 by Materials Project

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°.

36 MATERIALS SCIENCE↗