Materials Data on ZnFeF4 by Materials Project

Abstract

FeZnF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.11–2.47 Å. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Fe–F bond distances ranging from 2.12–2.49 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.02–2.51 Å. In the second Zn2+ site, Zn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zn–F bond distances ranging from 2.01–2.56 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms. In the eighth F1- site, F1- is bonded in a 4-coordinate geometry to two Fe2+ and two Zn2+ atoms.