Materials Data on ZrTlF5 by Materials Project

Abstract

TlZrF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.04–2.26 Å. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.74–3.07 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and three equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Tl1+ atom.