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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Mn3Cr2Co3O16 by Materials Project

Li4Cr2Mn3Co3O16 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 three equivalent CrO6 octahedra, corners with four CoO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.91 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 1.79–1.94 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four MnO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.91–2.09 Å. There are two 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 four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.01–2.10 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. There are three inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.91–2.04 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+, one Mn2+, and one Co+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co+3.33+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with three OLiMnCo2 tetrahedra, a cornercorner with one OLiMn2Co trigonal pyramid, an edgeedge with one OLiMnCrCo tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, one Mn2+, and two Co+3.33+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with five OLiMnCo2 tetrahedra and edges with two OLiMnCrCo tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Mn2+, and two Co+3.33+ atoms to form distorted OLiMnCo2 tetrahedra that share corners with four OLiCrCo2 tetrahedra and corners with three equivalent OLiMnCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Mn2+, and one Co+3.33+ atom to form distorted OLiMn2Co tetrahedra that share corners with four OLiMnCrCo tetrahedra and corners with three equivalent OLiMn2Co trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom to form distorted OLiMnCrCo tetrahedra that share corners with three OLiCrCo2 tetrahedra, a cornercorner with one OLiMn2Co trigonal pyramid, an edgeedge with one OLiCrCo2 tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Co+3.33+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom to form distorted OLiMnCrCo tetrahedra that share corners with three OLiMn2Co tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, an edgeedge with one OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn2Co trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn2+, and one Co+3.33+ atom to form distorted OLiMn2Co trigonal pyramids that share corners with five OLiCrCo2 tetrahedra and edges with two OLiMn2Cr tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn2+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with three OLiMn2Co tetrahedra, a cornercorner with one OLiMnCo2 trigonal pyramid, an edgeedge with one OLiMnCrCo tetrahedra, and an edgeedge with one OLiMn2Co trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mn3Cr3(CoO8)2 by Materials Project

Li10Cr3Mn3(CoO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. There are a spread of Li–O bond distances ranging from 1.84–1.89 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. There are a spread of Li–O bond distances ranging from 1.85–1.87 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.04 Å) and three longer (2.06 Å) Cr–O bond lengths. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.98–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Co–O bond distances ranging from 2.14–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Co–O bond distances ranging from 2.09–2.34 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, two Cr4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the third O2- site, O2- is bonded to three Li1+, two Cr4+, and one Co2+ atom to form OLi3Cr2Co octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form distorted edge-sharing OLi3MnCr2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3Cr2Co octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form distorted edge-sharing OLi3Mn2Cr pentagonal pyramids. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3Cr2Co octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, two Mn2+, and one Co2+ atom to form OLi3Mn2Co octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr4+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Cr3Co3O16 by Materials Project

Li4Cr3Mn2Co3O16 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 three equivalent MnO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Li–O bond distances ranging from 1.77–1.96 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CoO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of Li–O bond distances ranging from 1.78–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.94–1.98 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 MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.94–2.05 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 49–52°. There are a spread of Mn–O bond distances ranging from 1.96–2.06 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. There are three 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 MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.90–2.03 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent 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 1.94–2.07 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Co–O bond distances ranging from 1.88–1.96 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+, one Mn2+, and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr6+, and one Mn2+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr6+, and one Co2+ atom to form distorted OLiCr2Co trigonal pyramids that share corners with five OLiCr2Co tetrahedra and a cornercorner with one OLiMnCo2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Co2+ atom to form distorted corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Co2+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with four OLiMnCrCo tetrahedra and corners with two equivalent OLiMnCo2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr6+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, and two Co2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, one Mn2+, and one Co2+ atom to form distorted OLiMnCrCo tetrahedra that share corners with three OLiCrCo2 tetrahedra, corners with two OLiCr2Co trigonal pyramids, an edgeedge with one OLiMnCrCo tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr6+, one Mn2+, and one Co2+ atom to form distorted OLiMnCrCo tetrahedra that share corners with three OLiCrCo2 tetrahedra, corners with two OLiCr2Co trigonal pyramids, an edgeedge with one OLiMnCrCo tetrahedra, and an edgeedge with one OLiMnCo2 trigonal pyramid. 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+, one Mn2+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn2+, and two Co2+ atoms to form distorted OLiMnCo2 trigonal pyramids that share corners with four OLiCrCo2 tetrahedra, a cornercorner with one OLiCr2Co trigonal pyramid, and edges with two OLiMnCrCo tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr6+, one Mn2+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Cr3(CoO8)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↗