Materials Data on Li6Fe(OF)3 by Materials Project

Abstract

Li6Fe(OF)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and two equivalent F1- atoms to form a mixture of distorted edge and corner-sharing LiO2F2 trigonal pyramids. Both Li–O bond lengths are 1.96 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Li–F bond length. Fe3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Li1+ and one Fe3+ atom to form distorted corner-sharing OLi4Fe trigonal bipyramids. F1- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms.