DOI: 10.17188/1305195
title: Materials Data on LiFeF3 by Materials Project

description: LiFeF3 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 eight FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–74°. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with eight FeF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–74°. There are a spread of Li–F bond distances ranging from 1.90–2.03 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.20 Å. In the second Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with five LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.06–2.16 Å. In the third Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with seven LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.07–2.16 Å. In the fourth Fe2+ site, Fe2+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with seven LiF4 tetrahedra and edges with three equivalent FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded to two Li1+ and two Fe2+ atoms to form corner-sharing FLi2Fe2 tetrahedra. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms.