Materials Data on ThZr2F12 by Materials Project

Abstract

ThZr2F12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.35–2.43 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form distorted corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to one Th4+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two equivalent Th4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom.