Materials Data on Li3Fe3O8 by Materials Project

Li3Fe3O8 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 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 53–54°. There are a spread of Li–O bond distances ranging from 2.12–2.34 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the third 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 1.79–1.93 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 LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 1.90–2.08 Å. There are eight 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 a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the third O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 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 in a distorted rectangular see-saw-like geometry to one Li and three Fe atoms. In the sixth O site, O is bonded to two Li and two Fe atoms to form a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the seventh O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 tetrahedra. In the eighth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted edge and corner-sharing OLi2Fe2 tetrahedra.