DOI: 10.17188/1305359
title: Materials Data on LiFeF4 by Materials Project

description: LiFeF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.98–2.22 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form LiF5 trigonal bipyramids that share corners with five FeF4 tetrahedra and edges with two LiF6 octahedra. There are a spread of Li–F bond distances ranging from 1.92–2.11 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six FeF4 tetrahedra and an edgeedge with one LiF5 trigonal bipyramid. There are a spread of Li–F bond distances ranging from 1.99–2.21 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with three LiF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–56°. There are a spread of Fe–F bond distances ranging from 1.83–1.87 Å. In the second Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with four LiF6 octahedra and corners with two equivalent LiF5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Fe–F bond distances ranging from 1.82–1.88 Å. In the third Fe3+ site, Fe3+ is bonded to four F1- atoms to form FeF4 tetrahedra that share corners with five LiF6 octahedra and a cornercorner with one LiF5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Fe–F bond distances ranging from 1.83–1.86 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Fe3+ atom. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.