Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four equivalent FeF6 octahedra, edges with two equivalent LiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Li–F bond distances ranging from 1.91–2.27 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent FeF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 27–62°. There are a spread of Fe–F bond distances ranging from 1.88–2.15 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Fe3+ atom.