Materials Data on ThZrF8 by Materials Project

Abstract

ThZrF8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.44 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.30–2.50 Å. There are two inequivalent Zr4+ sites. In the first 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 2.07–2.16 Å. In the second Zr4+ site, Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.05–2.15 Å. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two Th4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Th4+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to one Th4+ and one Zr4+ atom. 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 distorted bent 150 degrees geometry to two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Th4+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom. In the fifteenth F1- site, F1- is bonded in a linear geometry to one Th4+ and one Zr4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Th4+ and one Zr4+ atom.