Materials Data on ZnCuF5 by Materials Project

Abstract

CuZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu3+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent ZnF7 pentagonal bipyramids, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Cu–F bond distances ranging from 1.88–1.93 Å. Zn2+ is bonded to seven F1- atoms to form distorted ZnF7 pentagonal bipyramids that share corners with four equivalent CuF6 octahedra, edges with two equivalent CuF6 octahedra, and edges with two equivalent ZnF7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of Zn–F bond distances ranging from 1.92–2.39 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Cu3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cu3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cu3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Cu3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ and one Zn2+ atom.