Materials Data on Cs3FeF6 by Materials Project
Cs3FeF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.89 Å) and four longer (3.39 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.99 Å. Fe3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.94 Å) and two longer (2.05 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom.