Materials Data on Li6Fe3Sb3O16 by Materials Project

Abstract

Li6Fe3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Li–O bond distances ranging from 2.19–2.39 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, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 2.00–2.26 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 1.79–2.03 Å. In the fourth 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 1.82–1.96 Å. In the fifth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.17–2.42 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Li–O bond distances ranging from 2.00–2.10 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 two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Fe–O bond distances ranging from 2.02–2.13 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 LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.01–2.04 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb trigonal pyramids that share corners with seven OLi2FeSb tetrahedra, corners with two OLi2Fe2 trigonal pyramids, and edges with two OLi2FeSb trigonal pyramids. In the second O site, O is bonded to two Li and two equivalent Sb atoms to form distorted OLi2Sb2 tetrahedra that share corners with two equivalent OLi2FeSb tetrahedra, corners with three OLi2Fe2 trigonal pyramids, and edges with two equivalent OLi2FeSb tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Fe, and two equivalent Sb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sb atom. In the sixth O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with three OLi2Fe2 trigonal pyramids, and edges with two OLi2Sb2 tetrahedra. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Sb atoms. In the eighth O site, O is bonded to two Li and two equivalent Fe atoms to form a mixture of edge and corner-sharing OLi2Fe2 trigonal pyramids. In the ninth O site, O is bonded to two Li, one Fe, and one Sb atom to form distorted OLi2FeSb tetrahedra that share corners with two OLi2FeSb tetrahedra, corners with four OLi2Fe2 trigonal pyramids, and edges with two OLi2FeSb tetrahedra. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two equivalent Fe, and one Sb atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Fe, and one Sb atom. In the twelfth O site, O is bonded to two Li and two equivalent Fe atoms to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent OLi2FeSb tetrahedra, corners with four OLi2Fe2 trigonal pyramids, and edges with two equivalent OLi2FeSb tetrahedra.