DOI: 10.17188/1295378
title: Materials Data on Li5Fe7O3F13 by Materials Project

description: Li5Fe7O3F13 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Li–F bond distances ranging from 1.91–1.94 Å. In the second Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form LiOF3 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. The Li–O bond length is 2.06 Å. There are a spread of Li–F bond distances ranging from 2.04–2.11 Å. In the third Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with two equivalent LiF6 octahedra and corners with ten FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are one shorter (2.00 Å) and one longer (2.15 Å) Li–O bond lengths. Both Li–F bond lengths are 2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with eleven FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–F bond distances ranging from 1.94–1.97 Å. In the fifth Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six LiF4 tetrahedra and edges with six FeOF5 octahedra. There are a spread of Li–F bond distances ranging from 2.04–2.22 Å. There are seven 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 six LiF4 tetrahedra and edges with six FeO2F4 octahedra. 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 2.21–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeO2F4 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.17 Å. In the third Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiF4 tetrahedra and edges with six FeO2F4 octahedra. There are one shorter (2.00 Å) and one longer (2.02 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.24–2.30 Å. In the fourth Fe2+ site, Fe2+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiF4 tetrahedra and edges with six FeOF5 octahedra. 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 2.21–2.31 Å. In the fifth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.24 Å. In the sixth Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiO2F2 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with five FeO2F4 octahedra. The Fe–O bond length is 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.20 Å. In the seventh Fe2+ site, Fe2+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with six LiF4 tetrahedra, edges with two equivalent LiF6 octahedra, and edges with four FeOF5 octahedra. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.15–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. In the second O2- site, O2- is bonded to one Li1+ and three Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. There are thirteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the third F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the seventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms.