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DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–20°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are six 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 three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Cr–O bond distances ranging from 1.93–2.01 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.89–2.00 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form OLiCr2Fe trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, corners with two OLiCrFe2 trigonal pyramids, and edges with three OLi2Cr2Fe square pyramids. In the fourth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCrFe2 trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+3.67+, and two Fe3+ atoms to form OLiCrFe2 trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr2Fe trigonal pyramid, and edges with three OLi2Cr2Fe square pyramids. In the sixth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr2Fe square pyramids, and edges with three OLiCr2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the eighth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with two OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and an edgeedge with one OLiCrFe2 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with two OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and edges with two OLiCr2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.67+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr2Fe square pyramids, a cornercorner with one OLiCr2Fe trigonal pyramid, and edges with three OLi2Cr2Fe square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two Cr+3.67+, and one Fe3+ atom to form OLi2Cr2Fe square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with three OLiCr2Fe trigonal pyramids, edges with five OLi2Cr2Fe square pyramids, and edges with two OLiCrFe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and three Cr+3.67+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr2Fe square pyramids, corners with four OLiCr2Fe trigonal pyramids, and edges with five OLi2Cr2Fe square pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 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 FeO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are three shorter (1.99 Å) and one longer (2.07 Å) Li–O bond lengths. Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.96 Å) and four longer (1.99 Å) Cr–O bond length. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Fe–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr+3.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Fe trigonal pyramids, and edges with three equivalent OLiCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Fe trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.96–2.00 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 1.76–1.95 Å. There are three 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 two equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 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 CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.04–2.11 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+, two Cr+3.67+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr3 tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, edges with two OLiCr2Fe tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with six OLiCr2Fe tetrahedra and corners with three equivalent OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Fe tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, edges with two OLiCr2Fe tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Fe tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, edges with two OLiCr2Fe tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.02 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.00–2.04 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.01 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. There are twelve 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 LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 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 corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fourth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.04 Å. In the fifth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the sixth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the seventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the eighth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the ninth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the tenth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.02 Å. In the eleventh Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the twelfth Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 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 CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.05 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 CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 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 CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.07 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 CrO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share a cornercorner with one OLiCr2Fe tetrahedra and corners with four OLiCr3 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with two OLiCr2Fe tetrahedra, corners with two OLiCr3 trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with three OLiCr2Fe tetrahedra and corners with three OLiCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with two OLiCr2Fe tetrahedra and corners with four OLiCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr2Fe tetrahedra, corners with three OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with two OLiCr2Fe trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share a cornercorner with one OLiCr2Fe tetrahedra, corners with three OLiCr3 trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr2Fe tetrahedra and corners with four OLiCr3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe trigonal pyramids that share corners with four OLiCr2Fe trigonal pyramids and an edgeedge with one OLiCr3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 trigonal pyramids that share a cornercorner with one OLiCr3 tetrahedra, corners with three OLiCr2Fe trigonal pyramids, and an edgeedge with one OLiCr2Fe trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.67+ at

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 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 Li2Cr3FeO8 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 Li2Cr3FeO8 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↗