DOI: 10.17188/1674630
title: Materials Data on LiFe2F5 by Materials Project

description: 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. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–F bond distances ranging from 1.82–1.92 Å. In the second 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 FeF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Li–F bond distances ranging from 1.82–1.91 Å. In the third Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four FeF6 octahedra and a cornercorner with one FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Li–F bond distances ranging from 1.82–1.91 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 FeF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–F bond distances ranging from 1.83–1.89 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 corners with four LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.18 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, a cornercorner with one FeF5 trigonal bipyramid, and edges with two equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.04–2.17 Å. In the third 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 1.89–2.52 Å. In the fourth Fe2+ site, Fe2+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with two FeF6 octahedra, corners with four LiF4 tetrahedra, and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–F bond distances ranging from 1.89–2.38 Å. In the fifth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, edges with two equivalent FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.03–2.18 Å. In the sixth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four LiF4 tetrahedra, edges with two equivalent FeF6 octahedra, and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.03–2.18 Å. In the seventh 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 1.89–2.42 Å. In the eighth 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 1.89–2.43 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 4-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 4-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 non-coplanar 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 4-coordinate geometry to one Li1+ and three 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.