DOE OSTI2020
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.