Materials Data on Li3FeF6 by Materials Project

Abstract

Li3FeF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.50 Å. In the third 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, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Fe–F bond distances ranging from 1.94–1.99 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded to three Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Fe3+ atom.