Materials Data on Li2Fe3CoO8 by Materials Project

Abstract

Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.92 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the third O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eleventh O site, O is bonded to one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. 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 one Li and three Fe atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Fe, and one Co atom.