Materials Data on Li6Fe5SbO12 by Materials Project

Abstract

Li6Fe5SbO12 is Ilmenite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, 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 1.90–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with five FeO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with six FeO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are four shorter (2.07 Å) and two longer (2.11 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with six equivalent FeO6 octahedra, and edges with two equivalent LiO4 trigonal pyramids. There are two shorter (2.11 Å) and four longer (2.21 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent FeO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.14 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids and edges with six equivalent FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sb3+ atom. In the second O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLiFe2Sb trigonal pyramid, and edges with nine OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLiFe2Sb trigonal pyramid, and edges with nine OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Sb3+ atom to form distorted OLiFe2Sb trigonal pyramids that share corners with three OLi3Fe3 octahedra, a cornercorner with one OLiFe2Sb trigonal pyramid, and an edgeedge with one OLiFe2Sb trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–62°.