Materials Data on Zr3FeF6 by Materials Project

Zr2FeF4ZrF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one 13842-94-9 molecule and one Zr2FeF4 sheet oriented in the (0, 0, 1) direction. In the Zr2FeF4 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.03 Å. Fe is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are two shorter (2.15 Å) and two longer (2.19 Å) Fe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Zr and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Fe atom.