Materials Data on ZrCuF6 by Materials Project

Abstract

CuZrF6 is High-temperature superconductor-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. Zr4+ is bonded to six F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.03 Å) and three longer (2.04 Å) Zr–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent ZrF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cu2+ atom.