Materials Data on Li4Fe5CoO12 by Materials Project

Abstract

Li4Fe5CoO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.14 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent CoO6 octahedra, corners with six FeO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–71°. There are a spread of Li–O bond distances ranging from 2.05–2.15 Å. In the fourth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.14 Å. There are five 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 LiO4 trigonal pyramids and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with three equivalent FeO6 octahedra, edges with three equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. In the third Fe site, Fe is bonded to six O 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 CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share edges with six FeO6 octahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent LiO4 trigonal pyramids and edges with six FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.96 Å. There are twelve inequivalent O sites. In the first O site, O is bonded to two Li, two Fe, and one Co atom to form OLi2Fe2Co square pyramids that share corners with three OLi2Fe2Co square pyramids, corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with four OLi2Fe2Co square pyramids, and an edgeedge with one OLi2Fe3 trigonal bipyramid. In the second O site, O is bonded to two Li, two Fe, and one Co atom to form distorted OLi2Fe2Co square pyramids that share corners with three OLi2Fe2Co square pyramids, corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with four OLi2Fe2Co square pyramids, and an edgeedge with one OLi2Fe3 trigonal bipyramid. In the third O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2Fe2Co square pyramids, corners with three OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi2Fe2Co square pyramid, and edges with four OLi2Fe3 trigonal bipyramids. In the fourth O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2Fe2Co square pyramids, corners with three OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi2Fe2Co square pyramid, and edges with four OLi2Fe3 trigonal bipyramids. In the fifth O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2Fe2Co square pyramids, corners with three OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi2Fe2Co square pyramid, and edges with four OLi2Fe3 trigonal bipyramids. In the sixth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 trigonal bipyramids that share corners with two equivalent OLi2Fe2Co square pyramids, corners with three OLi2Fe3 trigonal bipyramids, an edgeedge with one OLi2Fe2Co square pyramid, and edges with four OLi2Fe3 trigonal bipyramids. In the eighth O site, O is bonded to two Li, two Fe, and one Co atom to form OLi2Fe2Co square pyramids that share corners with three OLi2Fe2Co square pyramids, corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with four OLi2Fe2Co square pyramids, and an edgeedge with one OLi2Fe3 trigonal bipyramid. In the ninth O site, O is bonded in a 3-coordinate geometry to two Fe and one Co atom. In the tenth O site, O is bonded to two Li, two Fe, and one Co atom to form OLi2Fe2Co square pyramids that share corners with three OLi2Fe2Co square pyramids, corners with two equivalent OLi2Fe3 trigonal bipyramids, edges with four OLi2Fe2Co square pyramids, and an edgeedge with one OLi2Fe3 trigonal bipyramid. In the eleventh O site, O is bonded in a distorted T-shaped geometry to two Fe and one Co atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Fe atoms.