Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Co-Cr-Li-O”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2CrCo3O8 by Materials Project

Li2CrCo3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is three shorter (1.95 Å) and one longer (1.99 Å) Li–O bond length. Cr6+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Cr–O bond lengths are 2.00 Å. Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.89 Å) and two longer (1.93 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr6+, and two equivalent Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Co+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrCoO4 by Materials Project

LiCrCoO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is two shorter (1.93 Å) and two longer (2.03 Å) Li–O bond length. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Cr–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.87 Å) and four longer (1.91 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Co tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrCo3O8 by Materials Project

Li2CrCo3O8 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.93 Å) and three longer (1.96 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–2.01 Å. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the sixth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the seventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There is five shorter (1.92 Å) and one longer (1.93 Å) Co–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with four OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and edges with three OLiCrCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with six OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, and edges with two OLiCrCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with two OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with two OLiCo3 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCrCo2 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3CoO8 by Materials Project

Li2Cr3CoO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. All Li–O bond lengths are 2.17 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.92 Å) and four longer (1.96 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. All Co–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr4+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with five equivalent OLi2Cr2Co square pyramids and edges with four equivalent OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr4+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2Cr2Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2CoO6 by Materials Project

LiCr2CoO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Cr–O bond distances ranging from 1.87–1.98 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Co–O bond distances ranging from 1.88–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.50+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLiCrCo2 trigonal pyramids that share corners with three equivalent OLi2Cr3 square pyramids, corners with two equivalent OLiCrCo2 trigonal pyramids, and edges with two equivalent OLi2Cr2Co square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+4.50+ atoms to form OLi2Cr3 square pyramids that share corners with four equivalent OLi2Cr2Co square pyramids, corners with three equivalent OLiCrCo2 trigonal pyramids, and edges with four OLi2Cr2Co square pyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with four equivalent OLi2Cr3 square pyramids, edges with four OLi2Cr2Co square pyramids, and edges with two equivalent OLiCrCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr2CoO6 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 Li5Cr2Co3O10 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 Li2Cr(CoO3)2 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 Li3Cr3CoO8 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 Li3CrCo3O8 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 Li2CrCo3O8 by Materials Project

Li2CrCo3O8 is Spinel-derived structured and 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 LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.98 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the fifth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There is five shorter (1.92 Å) and one longer (1.93 Å) Co–O bond length. In the sixth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the seventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with four OLiCrCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 trigonal pyramids and edges with three OLiCrCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with three OLiCrCo2 tetrahedra, corners with three OLiCrCo2 trigonal pyramids, and an edgeedge with one OLiCo3 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCrCo2 tetrahedra, corners with four OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with two OLiCrCo2 tetrahedra, corners with four OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiCrCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra and corners with five OLiCrCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with seven OLiCrCo2 trigonal pyramids and edges with three OLiCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with six OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiCo3 trigonal pyramids, edges with two OLiCrCo2 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+2.67+ atoms to form distorted OLiCrCo2 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with five OLiCrCo2 trigonal pyramids, edges with two OLiCo3 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+2.67+ atoms to form distorted OLiCo3 tetrahedra that share corner

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr(CoO3)2 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 Li2CrCo3O8 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 Li5Cr2Co3O10 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 Li2Cr3CoO8 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 LiCrCo3O8 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 Li3Cr3(CoO6)2 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 Li2Cr2CoO6 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↗