Materials Data on ZnCoF5 by Materials Project

Abstract

CoZnF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co3+ is bonded to six F1- atoms to form corner-sharing CoF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Co–F bond distances ranging from 1.87–1.98 Å. Zn2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Zn–F bond distances ranging from 1.95–2.46 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Co3+ and two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Co3+ and two equivalent Zn2+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Co3+ and one Zn2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Co3+ and one Zn2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Co3+ and one Zn2+ atom.