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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on VZnF5 by Materials Project

VZnF5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VZnF5 sheet oriented in the (-1, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of V–F bond distances ranging from 2.07–2.23 Å. In the second V3+ site, V3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of V–F bond distances ranging from 1.66–2.03 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 1.52–2.47 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 1.50–2.47 Å. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one V3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to one V3+ and one Zn2+ atom. In the eighth F1- site, F1- is bonded in a water-like geometry to one V3+ and one Zn2+ atom. In the ninth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to one V3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VZnF6 by Materials Project

VZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. V4+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All V–F bond lengths are 1.88 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one V4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VZnF4 by Materials Project

VZnF4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra and corners with six equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.08–2.20 Å. In the second V2+ site, V2+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent VF6 octahedra, corners with four equivalent ZnF5 square pyramids, and edges with two equivalent ZnF5 square pyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–F bond distances ranging from 2.10–2.17 Å. Zn2+ is bonded to five F1- atoms to form ZnF5 square pyramids that share corners with five VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one ZnF5 square pyramid. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Zn–F bond distances ranging from 1.91–2.11 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one V2+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two V2+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one V2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗