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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnWF5 by Materials Project

WZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are four shorter (2.11 Å) and two longer (2.14 Å) W–F bond lengths. Zn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.92–2.51 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent W3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one W3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one W3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnWF5 by Materials Project

WZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. W3+ is bonded to six F1- atoms to form corner-sharing WF6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of W–F bond distances ranging from 2.11–2.13 Å. Zn2+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Zn–F bond distances ranging from 1.93–2.55 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one W3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one W3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one W3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one W3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnWF6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗