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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZnCrF6 by Materials Project

CrZnF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Cr–F bond lengths are 1.86 Å. Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zn–F bond lengths are 2.05 Å. F1- is bonded in a bent 150 degrees geometry to one Cr4+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCrF5 by Materials Project

CrZnF5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–F bond length. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CrF6 octahedra, edges with two equivalent CrF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Zn–F bond distances ranging from 1.93–2.49 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cr3+ and one Zn2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Cr3+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗