Materials Data on ZrCuF3 by Materials Project

Abstract

ZrCuF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of four ZrCuF3 sheets oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Zr–F bond distances ranging from 1.96–2.50 Å. Cu1+ is bonded in a 2-coordinate geometry to two F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Cu–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr2+ and one Cu1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr2+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr2+ atom.