Materials Data on FeAg3F6 by Materials Project

Abstract

FeAg3F6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.95 Å) and two longer (1.96 Å) Fe–F bond length. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four equivalent F1- atoms. All Ag–F bond lengths are 2.42 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ag–F bond lengths are 2.11 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Fe3+ and two equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Ag1+ atom.