Materials Data on Li2Fe3NiO8 by Materials Project

Abstract

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.