Materials Data on ZrPbF6 by Materials Project

Abstract

PbZrF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.06 Å) and four longer (2.26 Å) Zr–F bond lengths. Pb2+ is bonded in a 6-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–3.01 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Pb2+ atom.