Materials Data on K2ZrF6 by Materials Project

Abstract

K2ZrF6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.98 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.