Materials Data on Li2Fe3NiO8 by Materials Project

Abstract

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.