Materials Data on Li6Fe3Co3O16 by Materials Project

Abstract

Li6Fe3Co3O16 is Spinel-derived structured and crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Li–O bond distances ranging from 2.08–2.39 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 CoO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Li–O bond distances ranging from 1.94–2.14 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 1.80–1.92 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 1.79–1.93 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 CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Li–O bond distances ranging from 2.08–2.34 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–72°. There are three shorter (1.96 Å) and one longer (2.11 Å) Li–O bond lengths. There are three 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.89–2.07 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. In the third 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.89–2.08 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.83–1.91 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Fe, and one Co atom. In the second O site, O is bonded to two Li and two Co atoms to form distorted OLi2Co2 tetrahedra that share corners with two OLi2FeCo tetrahedra, corners with six OLiFeCo2 trigonal pyramids, and edges with two OLi2FeCo tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Li, one Fe, and two Co atoms. In the fourth O site, O is bonded to one Li, one Fe, and two Co atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with six OLi2Co2 tetrahedra, a cornercorner with one OLi2FeCo trigonal pyramid, and edges with two OLi2FeCo trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to two Li, one Fe, and one Co atom to form OLi2FeCo trigonal pyramids that share corners with seven OLi2Co2 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the seventh O site, O is bonded to two Li, one Fe, and one Co atom to form distorted OLi2FeCo tetrahedra that share corners with two OLi2Co2 tetrahedra, corners with six OLiFeCo2 trigonal pyramids, and edges with two OLi2FeCo tetrahedra. In the eighth O site, O is bonded to two Li, one Fe, and one Co atom to form OLi2FeCo tetrahedra that share corners with two OLi2Co2 tetrahedra, corners with five OLiFeCo2 trigonal pyramids, and edges with two OLi2FeCo tetrahedra. In the ninth O site, O is bonded to two Li and two Co atoms to form OLi2Co2 trigonal pyramids that share corners with seven OLi2Co2 tetrahedra, a cornercorner with one OLi2FeCo trigonal pyramid, and edges with two OLi2FeCo trigonal pyramids. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eleventh O site, O is bonded to two Li, one Fe, and one Co atom to form distorted OLi2FeCo tetrahedra that share corners with two OLi2FeCo tetrahedra, corners with three OLi2FeCo trigonal pyramids, and edges with two OLi2Fe2 tetrahedra. In the twelfth O site, O is bonded to two Li, one Fe, and one Co atom to form distorted OLi2FeCo tetrahedra that share corners with two OLi2FeCo tetrahedra, corners with four OLi2FeCo trigonal pyramids, and edges with two OLi2Fe2 tetrahedra. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the fourteenth O site, O is bonded to two Li, one Fe, and one Co atom to form a mixture of corner and edge-sharing OLi2FeCo trigonal pyramids. In the fifteenth O site, O is bonded to two Li and two Fe atoms to form a mixture of distorted corner and edge-sharing OLi2Fe2 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Fe, and one Co atom.