Materials Data on ZnFeF5 by Materials Project

Abstract

ZnFeF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one ZnFeF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 2-coordinate geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.63–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Fe–F bond distances ranging from 2.08–2.23 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.49–2.46 Å. In the second Zn2+ site, Zn2+ is bonded in a 1-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.51–2.46 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Fe3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a water-like geometry to one Fe3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Fe3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Fe3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to one Fe3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one Fe3+ and one Zn2+ atom.