Materials Data on Li3FeF6 by Materials Project

Abstract

Li3FeF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.95–2.28 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.95 Å. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Fe–F bond lengths are 1.96 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe trigonal pyramids. In the second F1- site, F1- is bonded to three equivalent Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing FLi3Fe tetrahedra.