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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Fe3NiO8 by Materials Project

Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.16 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.23 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.14 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.12 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.82–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.03 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.05 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.08 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.97 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Ni–O bond distances ranging from 1.95–1.98 Å. In the second Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Ni–O bond distances ranging from 1.94–2.00 Å. In the third Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fourth Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Ni–O bond distances ranging from 1.95–2.01 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded to two Li and two Fe atoms to form corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the sixth O site, O is bonded to three Fe and one Ni atom to form distorted corner-sharing OFe3Ni trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the eighth O site, O is bonded to one Li, two Fe, and one Ni atom to form corner-sharing OLiFe2Ni trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Fe and one Ni atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded to two Li and two Fe atoms to form distorted corner-sharing OLi2Fe2 trigonal pyramids. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share corners with two OLi2Fe2 trigonal pyramids and an edgeedge with one OLiFe2Ni trigonal pyramid. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Ni atom. In the twenty-third O site, O is bonded to one Li, two Fe, and one Ni atom to form distorted corner-sharing OLiFe2Ni trigonal pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-fifth O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share corners with three OLi2Fe2 trigonal pyramids and an edgeedge with one OLiFe2Ni trigonal pyramid. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Fe and one Ni atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirty-second O site, O is bonded to two Li and two Fe atoms to form distorted corner-sharing OLi2Fe2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3NiO8 by Materials Project

Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There is three shorter (1.95 Å) and one longer (2.04 Å) Li–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent FeO6 octahedra. There is four shorter (1.90 Å) and two longer (1.96 Å) Fe–O bond length. Ni is bonded to six equivalent O atoms to form NiO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Ni–O bond lengths are 2.06 Å. There are two inequivalent O sites. In the first O site, O is bonded to one Li and three equivalent Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiFe2Ni trigonal pyramids. In the second O site, O is bonded to one Li, two equivalent Fe, and one Ni atom to form a mixture of distorted edge and corner-sharing OLiFe2Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3NiO8 by Materials Project

Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (1.99 Å) and one longer (2.01 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is three shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is three shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There is two shorter (1.99 Å) and two longer (2.00 Å) Li–O bond length. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.03 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.04 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There is one shorter (1.89 Å) and five longer (1.90 Å) Ni–O bond length. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There is one shorter (1.89 Å) and five longer (1.90 Å) Ni–O bond length. In the third Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. All Ni–O bond lengths are 1.90 Å. In the fourth Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. All Ni–O bond lengths are 1.90 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the third O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the sixth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the eleventh O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the fourteenth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the nineteenth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-second O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-seventh O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the thirtieth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the thirty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3NiO8 by Materials Project

Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent NiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.78–1.93 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.90–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.84–2.06 Å. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ni–O bond distances ranging from 2.08–2.13 Å. There are eight inequivalent O sites. In the first O site, O is bonded to one Li, two Fe, and one Ni atom to form distorted OLiFe2Ni trigonal pyramids that share corners with eight OLiFe2Ni tetrahedra and an edgeedge with one OLiFe3 tetrahedra. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the third O site, O is bonded to one Li, two Fe, and one Ni atom to form distorted OLiFe2Ni tetrahedra that share corners with four OLiFe3 tetrahedra, corners with three equivalent OLiFe2Ni trigonal pyramids, and edges with two OLiFe2Ni tetrahedra. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted corner and edge-sharing OLiFe3 tetrahedra. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the seventh O site, O is bonded to one Li, two Fe, and one Ni atom to form a mixture of distorted corner and edge-sharing OLiFe2Ni tetrahedra. In the eighth O site, O is bonded to one Li, two Fe, and one Ni atom to form a mixture of distorted corner and edge-sharing OLiFe2Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3NiO8 by Materials Project

Li2Fe3NiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.18 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is two shorter (1.97 Å) and two longer (1.98 Å) Li–O bond length. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–1.99 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.18 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.04 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.06 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.05 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.10 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.06 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.08 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.07 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ni–O bond distances ranging from 1.85–1.96 Å. In the second Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Ni–O bond distances ranging from 1.98–2.07 Å. In the third Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is three shorter (1.87 Å) and one longer (1.95 Å) Ni–O bond length. In the fourth Ni site, Ni is bonded to four O atoms to form NiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ni–O bond distances ranging from 1.96–2.01 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded to one Li, two Fe, and one Ni atom to form a mixture of distorted edge and corner-sharing OLiFe2Ni trigonal pyramids. In the sixth O site, O is bonded to three Fe and one Ni atom to form distorted edge-sharing OFe3Ni trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the eighth O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share corners with three OLiFe2Ni trigonal pyramids and an edgeedge with one OFe3Ni tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the tenth O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share a cornercorner with one OFe3Ni tetrahedra, corners with two OLiFe2Ni trigonal pyramids, and edges with two OLiFe2Ni trigonal pyramids. In the eleventh O site, O is bonded to three Fe and one Ni atom to form a mixture of edge and corner-sharing OFe3Ni tetrahedra. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share a cornercorner with one OFe3Ni tetrahedra, corners with two OLiFe2Ni trigonal pyramids, and edges with two OLiFe2Ni trigonal pyramids. In the twenty-second O site, O is bonded to three Fe and one Ni atom to form distorted edge-sharing OFe3Ni trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-fourth O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share a cornercorner with one OFe3Ni tetrahedra, corners with two OLiFe2Ni trigonal pyramids, and an edgeedge with one OFe3Ni trigonal pyramid. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-sixth O site, O is bonded to one Li, two Fe, and one Ni atom to form OLiFe2Ni trigonal pyramids that share corners with three OFe3Ni trigonal pyramids and edges with two OLiFe2Ni trigonal pyramids. In the twenty-seventh O site, O is bonded to three Fe and one Ni atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Ni atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirtieth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3NiO8 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 Li2Fe3NiO8 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↗