Materials Data on Li4Fe5SbO12 by Materials Project

Abstract

Li4Fe5SbO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are two shorter (2.00 Å) and four longer (2.10 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share edges with six equivalent FeO6 octahedra. There are two shorter (2.02 Å) and four longer (2.04 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb5+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with three OLi2Fe3 square pyramids, corners with five equivalent OLiFe2Sb trigonal pyramids, and edges with two equivalent OLiFe2Sb trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with five OLi2Fe3 square pyramids, corners with two equivalent OLiFe2Sb trigonal pyramids, and edges with seven OLi2Fe3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form OLi2Fe3 square pyramids that share corners with five OLi2Fe3 square pyramids, corners with two equivalent OLiFe2Sb trigonal pyramids, and edges with seven OLi2Fe3 square pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one Sb5+ atom.