DOI: 10.17188/1292770
title: Materials Data on Li6Fe7O15 by Materials Project

description: Li6Fe7O15 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 LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Li–O bond distances ranging from 2.00–2.27 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.95–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 1.98–2.14 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five FeO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Fe–O bond distances ranging from 1.98–2.21 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–17°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, edges with four LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.97–2.09 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–O bond distances ranging from 1.94–2.10 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share corners with four OLi4Fe2 octahedra, a cornercorner with one OLi3Fe2 square pyramid, edges with four OLi3Fe3 octahedra, and edges with seven OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–13°. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with five OLi3Fe2 square pyramids, edges with seven OLi4Fe2 octahedra, and an edgeedge with one OLi3Fe2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with five OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with five OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with four OLi4Fe2 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with four OLi3Fe3 octahedra, and edges with seven OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with four OLi3Fe3 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with four OLi4Fe2 octahedra, and edges with seven OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the eighth O site, O is bonded to four Li and two Fe atoms to form distorted OLi4Fe2 octahedra that share corners with four OLi3Fe3 octahedra, a cornercorner with one OLi3Fe2 square pyramid, edges with four OLi3Fe3 octahedra, and edges with seven OLi2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 5–17°. In the ninth O site, O is bonded to three Li and two equivalent Fe atoms to form OLi3Fe2 square pyramids that share a cornercorner with one OLi4Fe2 octahedra, corners with five OLi2Fe3 square pyramids, edges with seven OLi3Fe3 octahedra, and an edgeedge with one OLi3Fe2 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eleventh O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi4Fe2 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with three OLi3Fe3 octahedra, and edges with five OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four OLi3Fe2 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the thirteenth O site, O is bonded to two Li and three Fe atoms to form OLi2Fe3 square pyramids that share a cornercorner with one OLi3Fe3 octahedra, corners with four OLi2Fe3 square pyramids, edges with six OLi4Fe2 octahedra, and edges with two equivalent OLi2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two equivalent Fe atoms. In the fifteenth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with five OLi3Fe3 octahedra, a cornercorner with one OLi2Fe3 square pyramid, edges with three OLi4Fe2 octahedra, and edges with five OLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°.