Materials Data on ZrTlCdF7 by Materials Project

Abstract

ZrCdTlF7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zr4+ is bonded to seven F1- atoms to form ZrF7 pentagonal bipyramids that share corners with three equivalent CdF7 pentagonal bipyramids and edges with two equivalent CdF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.14 Å. Cd2+ is bonded to seven F1- atoms to form CdF7 pentagonal bipyramids that share corners with three equivalent ZrF7 pentagonal bipyramids and edges with two equivalent ZrF7 pentagonal bipyramids. There are a spread of Cd–F bond distances ranging from 2.28–2.37 Å. Tl1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.39 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to one Zr4+, one Cd2+, and one Tl1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+, one Cd2+, and two equivalent Tl1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+, one Cd2+, and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Cd2+ atom.