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DOE OSTI2020

Materials Data on Li2Cr3CoO8 by Materials Project

Li2Cr3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent CrO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is three shorter (1.97 Å) and one longer (1.99 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr4+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with eleven OCr3Co trigonal pyramids and edges with two equivalent OLi2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cr4+ and one Co2+ atom to form distorted OCr3Co trigonal pyramids that share corners with nine OLi2Cr2 trigonal pyramids and edges with three equivalent OLiCr2Co trigonal pyramids.

36 MATERIALS SCIENCE↗
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 Li3Cr(CoO3)2 by Materials Project

Li3Cr(CoO3)2 is alpha Po-derived structured and 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 a cornercorner with one CrO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.04–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.05–2.18 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Cr–O bond lengths are 2.01 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Co2+ atoms to form OLi3CrCo2 octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr5+, and one Co2+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Cr5+, and one Co2+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, one Cr5+, and two equivalent Co2+ atoms to form OLi3CrCo2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co2+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3CrCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

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 Li3Cr2(CoO4)2 by Materials Project

Li3Cr2(CoO4)2 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 CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (2.14 Å) and two longer (2.15 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (2.08 Å) and two longer (2.10 Å) Li–O bond lengths. 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 edges with two equivalent CrO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. There is four shorter (1.91 Å) and two longer (1.96 Å) Cr–O bond length. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are two shorter (2.01 Å) and four 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 LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Cr+4.50+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with nine OLi2CrCo2 square pyramids, edges with four equivalent OLi3CrCo2 octahedra, and edges with four OLi2CrCo2 square pyramids. In the second O2- site, O2- is bonded to three Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLi3CrCo2 octahedra that share corners with six equivalent OLi3CrCo2 octahedra and edges with twelve OLi2CrCo2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cr+4.50+, and two equivalent Co2+ atoms to form OLi2CrCo2 square pyramids that share corners with nine OLi2CrCo2 square pyramids, edges with four equivalent OLi3CrCo2 octahedra, and edges with four equivalent OLi2Cr2Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr3CoO8 by Materials Project

Li3Cr3CoO8 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 four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are two shorter (2.17 Å) and four longer (2.20 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.14–2.16 Å. There are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Cr–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. All Co–O bond lengths are 1.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with nine OLi2Cr2Co square pyramids, edges with four equivalent OLi3Cr2Co octahedra, and edges with four equivalent OLi2Cr2Co square pyramids. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr+3.67+, and one Co2+ atom to form OLi3Cr2Co octahedra that share corners with six equivalent OLi3Cr2Co octahedra and edges with twelve OLi2Cr2Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Co2+ atom to form OLi2Cr2Co square pyramids that share corners with nine OLi2Cr2Co square pyramids, edges with four equivalent OLi3Cr2Co octahedra, and edges with four OLi2Cr2Co square pyramids.

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 Li4Cr3Co5O16 by Materials Project

Li4Cr3Co5O16 is Spinel-derived structured and 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 four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CrO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.76–1.92 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CrO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CrO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.90–1.97 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with five CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Co–O bond distances ranging from 1.98–2.12 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Co–O bond distances ranging from 1.87–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–O bond distances ranging from 1.92–2.10 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.90–1.92 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the second O2- site, O2- is bonded to one Li1+, two Cr6+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, an edgeedge with one OLiCrCo2 tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr6+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Co2+ atom to form distorted OLiCr2Co tetrahedra that share corners with four OLiCr2Co tetrahedra and corners with two equivalent OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with four OLiCr2Co tetrahedra and edges with two OLiCrCo2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr6+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and edges with two OLiCo3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Co2+ atoms to form a mixture of distorted corner and edge-sharing OLiCo3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3CoO8 by Materials Project

Li4Cr3CoO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 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 two equivalent CoO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the second Li1+ site, 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 CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.16 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are one shorter (2.01 Å) and five longer (2.02 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. All Cr–O bond lengths are 2.02 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Cr–O bond lengths are 2.02 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There is one shorter (1.97 Å) and five longer (1.98 Å) Co–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Co3+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Cr2Co octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form OLi3Cr2Co octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr5Co3O16 by Materials Project

Li4Cr5Co3O16 is Spinel-derived structured and 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 four O2- atoms to form LiO4 tetrahedra that share corners with five CoO6 octahedra and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Li–O bond distances ranging from 1.77–1.99 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are five inequivalent Cr+4.20+ sites. In the first Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–O bond distances ranging from 1.89–1.98 Å. In the second Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Cr–O bond distances ranging from 2.01–2.14 Å. In the third Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 1.88–1.98 Å. In the fourth Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fifth Cr+4.20+ site, Cr+4.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. There are three inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with five OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, and an edgeedge with one OLiCrCo2 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Cr+4.20+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with two equivalent OLiCr3 tetrahedra, corners with five OLiCr2Co trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiCr2Co tetrahedra, corners with three OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr2Co trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with three OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and an edgeedge with one OLiCr2Co trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with three OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and an edgeedge with one OLiCr2Co trigonal pyramid. In the ninth O2- site, O2- is bonded to one Li1+ and three Cr+4.20+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with five OLiCr3 tetrahedra, corners with three OLiCr2Co trigonal pyramids, and an edgeedge with one OLiCr2Co tetrahedra. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCrCo2 tetrahedra, corners with four OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr+4.20+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three OLiCrCo2 tetrahedra, corners with three OLiCr2Co trigonal pyramids, an edgeedge with one OLiCr2Co tetrahedra, and an edgeedge with one OLiCrCo2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr+4.20+, and two Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with four OLiCrCo2 tetrahedra, corners with two OLiCr2Co trigonal pyramids, and edges with two OLiCr2Co tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+4.20+, and one Co+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr12Co7O48 by Materials Project

Li9Cr12Co7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.08–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.04–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.09–2.27 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one CoO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. There are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. In the fifth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the sixth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the seventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. In the eighth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with four CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–57°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the ninth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.72 Å. In the tenth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CoO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three CoO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–61°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. There are seven inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.17 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 2.05–2.12 Å. In the third Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Co–O bond distances ranging from 2.03–2.11 Å. In the fourth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Co–O bond distances ranging from 1.99–2.10 Å. In the fifth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the sixth Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Co–O bond distances ranging from 2.01–2.11 Å. In the seventh Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.18 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two Co+2.14+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Co+2.14+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Co+2.14+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3CoO8 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 Li4Cr3CoO8 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 Li3Cr(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 Li2Cr3(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↗