Materials Data on Li2Fe4O7 by Materials Project
Li2Fe4O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.70 Å) and four longer (2.71 Å) Li–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 trigonal pyramids that share corners with six equivalent FeO6 octahedra and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 64°. There is one shorter (1.82 Å) and three longer (1.93 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 trigonal pyramids and edges with three equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Fe3+ atoms.