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DOE OSTI2020

Materials Data on Li2FeCo3O8 by Materials Project

Li2FeCo3O8 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There is three shorter (1.92 Å) and one longer (1.99 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 FeO4 tetrahedra, and edges with six equivalent CoO6 octahedra. There are three shorter (2.02 Å) and three longer (2.06 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.89 Å) and one longer (1.97 Å) Fe–O bond length. Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Co+3.67+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Co+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Fe3+ and three equivalent Co+3.67+ atoms to form distorted OFeCo3 trigonal pyramids that share corners with six OLiCo3 trigonal pyramids and edges with three equivalent OLiFeCo2 trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeCo3O8 by Materials Project

Li2FeCo3O8 is Spinel-derived structured and crystallizes in the monoclinic Cc 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 FeO6 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 1.92–2.00 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 1.77–1.92 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Co–O bond distances ranging from 1.98–2.02 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 tetrahedra that share corners with four OLiCo3 tetrahedra and edges with two OLiFeCo2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeCo2 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiFeCo2 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeCo3O8 by Materials Project

Li2FeCo3O8 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 FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. 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 LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 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 1.94–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. There are twelve inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the eighth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 ninth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the tenth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the eleventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 twelfth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and corners with two OLiFeCo2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and edges with two OLiFeCo2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeCo3O8 by Materials Project

Li2FeCo3O8 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 FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. All Li–O bond lengths are 2.14 Å. In the second 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 LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are four shorter (2.01 Å) and two longer (2.03 Å) Co–O bond lengths. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CoO6 octahedra. There is two shorter (1.89 Å) and four longer (1.90 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi2FeCo2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Co+3.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeCo3O8 by Materials Project

Li2FeCo3O8 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 FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.93–1.95 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. 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 FeO6 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 1.93–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 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 1.92–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 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 1.92–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.93–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. There are twelve inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There is two shorter (1.89 Å) and four longer (1.91 Å) Co–O bond length. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.93 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 seventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the eighth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the ninth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the tenth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 eleventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 twelfth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with ten OLiFeCo2 trigonal pyramids, an edgeedge with one OLiFeCo2 tetrahedra, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiFeCo2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with eight OLiFeCo2 trigonal pyramids, and edges with three OLiFeCo2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiFeCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with ten OLiFeCo2 trigonal pyramids, and edges with three OLiCo3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 trigonal pyramids that share a cornercorner with one OLiFeCo2 tetrahedra, corners with eight OLiCo3 trigonal pyramids, and edges with three OLiFeCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share a cornercorner with one OLiFeCo2 tetrahedra, corners with ten OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiFeCo2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with nine OLiFeCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiFeCo2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with six OLiFeCo2 trigonal pyramids, and edges with three OLiFeCo2 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with eight OLiCo3 trigonal pyramids, and edges with three OLiFeCo2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share a cornercorner with one OLiCo3 tetrahedra, corners with nine OLiFeCo2 trigonal pyramids, and edges with three OLiFeCo2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with seven OLiFeCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiFeCo2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with ten OLiFeCo2 trigonal pyramids, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with nine OLiFeCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiFeCo2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with seven OLiFeCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and edges with two OLiFeCo2 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, corners with seven OLiFeCo2 trigonal pyramids, and an edgeedge with one OLiCo3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra, corners with seven OLiFeCo2 trigonal pyramids, and edges with three OLiFeCo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with eight OLiFeCo2 trigonal pyramids, edges with two OLiFeCo2 tetrahedra, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the twenty-fir

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeCo3O8 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