Materials Data on NdZr3F15 by Materials Project

Abstract

NdZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.45 Å. 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 2.01–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Nd3+ and one Zr4+ atom.