Materials Data on Li3(FeO3)2 by Materials Project
Li3(FeO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the second Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There is four shorter (1.92 Å) and two longer (1.94 Å) Fe–O bond length. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There is four shorter (1.94 Å) and two longer (1.97 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the second O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids. In the third O site, O is bonded to three Li and two Fe atoms to form a mixture of edge and corner-sharing OLi3Fe2 square pyramids.