Materials Data on Li3FeF5 by Materials Project

Li3FeF5 crystallizes in the orthorhombic Pbca 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 distorted LiF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Li–F bond distances ranging from 1.91–2.33 Å. In the second 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 1.97–2.23 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–1.99 Å. Fe2+ is bonded to six F1- atoms to form distorted FeF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with two equivalent FeF6 octahedra, an edgeedge with one LiF6 octahedra, and a faceface with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Fe–F bond distances ranging from 2.04–2.25 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded to two Li1+ and two equivalent Fe2+ atoms to form distorted corner-sharing FLi2Fe2 trigonal pyramids. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifth F1- site, F1- is bonded in a distorted see-saw-like geometry to three Li1+ and one Fe2+ atom.