DOI: 10.17188/1306893
title: Materials Data on Li6Fe5O12 by Materials Project

description: Li6Fe5O12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four 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 FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Li–O bond distances ranging from 2.01–2.35 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, edges with five LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 2.00–2.54 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with five FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are two shorter (2.10 Å) and four longer (2.14 Å) Li–O bond lengths. There are four 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 FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.06 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are two shorter (1.98 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 1.94–2.06 Å. There are six inequivalent O sites. In the first O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with three OLi4Fe2 octahedra, and edges with five OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–13°. In the second O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with three OLi4Fe2 octahedra, and edges with five OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 4–18°. In the third O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with nine OLi4Fe2 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with nine OLi4Fe2 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–10°. In the fifth O site, O is bonded to two Li and three Fe atoms to form distorted OLi2Fe3 square pyramids that share corners with three OLi4Fe2 octahedra, corners with six OLi2Fe3 square pyramids, edges with three OLi4Fe2 octahedra, and edges with five OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. In the sixth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with three OLi4Fe2 octahedra, corners with three OLi2Fe3 square pyramids, edges with nine OLi4Fe2 octahedra, and edges with three OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°.