Materials Data on LiFe2F5 by Materials Project
LiFe2F5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and corners with two equivalent FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.90 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and a cornercorner with one FeF4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–F bond distances ranging from 1.83–1.91 Å. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.08–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to four F1- atoms to form distorted FeF4 tetrahedra that share corners with four FeF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–F bond distances ranging from 1.90–2.06 Å. In the fourth Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–2.56 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.18 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share a cornercorner with one FeF4 tetrahedra, corners with four LiF4 tetrahedra, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.90–2.59 Å. In the eighth Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.89–2.61 Å. There are twenty inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and three Fe2+ atoms. In the eighth F1- site, F1- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the eleventh F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the thirteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three Fe2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twentieth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe2+ atom.