DOI: 10.17188/1655032
title: Materials Data on Li3Fe2OF5 by Materials Project

description: Li3Fe2OF5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.11 Å) and one longer (2.15 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.18–2.20 Å. In the second Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are one shorter (2.08 Å) and one longer (2.09 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.07–2.29 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent FeF6 octahedra, corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Li–F bond distances ranging from 2.06–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiO2F4 octahedra, and edges with five FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–F bond distances ranging from 1.97–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four LiO2F4 octahedra, edges with four LiF6 octahedra, and edges with five FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Li–F bond distances ranging from 1.97–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to two O2- and four F1- atoms to form LiO2F4 octahedra that share corners with two equivalent FeO2F4 octahedra, corners with four LiF6 octahedra, edges with four LiO2F4 octahedra, and edges with six FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are one shorter (2.09 Å) and one longer (2.10 Å) Li–O bond lengths. There are a spread of Li–F bond distances ranging from 2.06–2.31 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, edges with four FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.14 Å) and one longer (2.15 Å) Fe–O bond lengths. There are two shorter (2.10 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with four FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–F bond distances ranging from 2.04–2.19 Å. In the third Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four FeO2F4 octahedra, edges with two equivalent FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are one shorter (2.06 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two shorter (2.19 Å) and two longer (2.21 Å) Fe–F bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with two equivalent LiO2F4 octahedra, corners with four FeO2F4 octahedra, edges with two equivalent FeO2F4 octahedra, and edges with eight LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are one shorter (2.05 Å) and one longer (2.12 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.18–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi3Fe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Li1+ and three Fe2+ atoms to form OLi3Fe3 octahedra that share corners with two equivalent OLi3Fe3 octahedra, corners with four FLi3Fe2 square pyramids, edges with two equivalent OLi3Fe3 octahedra, and edges with ten FLi3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids. In the second F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids. In the fourth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the fifth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the sixth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the seventh F1- site, F1- is bonded in a square co-planar geometry to three Li1+ and one Fe2+ atom. In the eighth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids. In the ninth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with two equivalent OLi3Fe3 octahedra, corners with five FLi3Fe2 square pyramids, an edgeedge with one OLi3Fe3 octahedra, and edges with five FLi3Fe2 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth F1- site, F1- is bonded to three Li1+ and two Fe2+ atoms to form FLi3Fe2 square pyramids that share corners with seven FLi3Fe2 square pyramids, edges with four OLi3Fe3 octahedra, and edges with four FLi3Fe2 square pyramids.