DOI: 10.17188/1308340
title: Materials Data on Li2Fe3OF6 by Materials Project

description: Li2Fe3OF6 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six FeOF5 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–71°. There are a spread of Li–F bond distances ranging from 1.87–1.89 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.94 Å. There are a spread of Li–F bond distances ranging from 1.84–1.94 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 trigonal pyramids that share corners with five FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 57–71°. The Li–O bond length is 1.87 Å. There are a spread of Li–F bond distances ranging from 1.90–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with four FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 63–75°. There are a spread of Li–F bond distances ranging from 1.87–1.90 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to one O2- and three F1- atoms. The Li–O bond length is 1.92 Å. There are a spread of Li–F bond distances ranging from 1.84–1.91 Å. In the seventh Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four FeF6 octahedra, a cornercorner with one LiF4 trigonal pyramid, and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Li–F bond distances ranging from 1.81–1.93 Å. In the eighth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 trigonal pyramids that share corners with five FeOF5 octahedra and edges with three FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–74°. The Li–O bond length is 1.93 Å. There are a spread of Li–F bond distances ranging from 1.84–1.96 Å. There are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeO2F4 octahedra, corners with three LiF4 trigonal pyramids, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.32 Å. In the second Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, corners with two LiOF3 trigonal pyramids, edges with two FeOF5 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.03 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.17–2.50 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with four FeF6 octahedra, a cornercorner with one LiF4 tetrahedra, corners with two equivalent LiF4 trigonal pyramids, edges with two FeOF5 octahedra, and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–64°. There are a spread of Fe–F bond distances ranging from 2.07–2.26 Å. In the fourth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with two FeO2F4 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–55°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four FeO2F4 octahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeOF5 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.19–2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with three FeF6 octahedra, corners with two LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, an edgeedge with one FeOF5 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–F bond distances ranging from 2.00–2.32 Å. In the seventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four FeF6 octahedra, corners with three LiOF3 trigonal pyramids, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.38 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.19–2.74 Å. In the ninth Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.44 Å. In the tenth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with two equivalent FeOF5 octahedra, a cornercorner with one LiF4 tetrahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeO2F4 octahedra, an edgeedge with one LiF4 tetrahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–67°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.42 Å. In the eleventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with two equivalent FeOF5 octahedra, a cornercorner with one LiOF3 trigonal pyramid, edges with three FeO2F4 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.23 Å. In the twelfth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form distorted FeOF5 octahedra that share corners with five FeO2F4 octahedra, corners with two LiF4 tetrahedra, corners with three LiF4 trigonal pyramids, an edgeedge with one FeOF5 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–67°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second O2- site, O2- is bonded in a tetrahedral geometry to one Li1+ and three Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Fe2+ atoms. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Fe2+ atoms. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms.