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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnFeF5 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFeF6 by Materials Project

FeZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Fe is bonded to six equivalent F atoms to form FeF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Fe–F bond lengths are 1.91 Å. Zn is bonded to six equivalent F atoms to form ZnF6 octahedra that share corners with six equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Zn–F bond lengths are 1.99 Å. F is bonded in a bent 150 degrees geometry to one Fe and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFeF4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnFeF5 by Materials Project

ZnFeF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Fe–F bond distances ranging from 1.92–2.00 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.96–2.61 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Fe3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees 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 2-coordinate geometry to two equivalent Fe3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗