Materials Data on Cs2ZrCu3F12 by Materials Project

Abstract

Cs2ZrCu3F12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to fifteen F1- atoms. There are a spread of Cs–F bond distances ranging from 3.24–3.64 Å. Zr4+ is bonded to six equivalent F1- atoms to form ZrF6 octahedra that share corners with six equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Zr–F bond lengths are 2.04 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent ZrF6 octahedra and corners with four equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are four shorter (1.91 Å) and two longer (2.43 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Zr4+, and one Cu2+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Cu2+ atoms.