Materials Data on PrZrF7 by Materials Project

Abstract

PrZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pr–F bond distances ranging from 2.31–2.47 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are four shorter (2.04 Å) and two longer (2.05 Å) Zr–F bond lengths. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted linear geometry to one Pr3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Pr3+ and one Zr4+ atom.