Materials Data on NaZr2AgF11 by Materials Project

Abstract

NaZr2AgF11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are four shorter (2.34 Å) and two longer (2.79 Å) Na–F bond lengths. Zr4+ is bonded in a 2-coordinate geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 1.67–2.61 Å. Ag2+ is bonded in a distorted linear geometry to four F1- atoms. There are two shorter (1.78 Å) and two longer (2.51 Å) Ag–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Na1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a distorted water-like geometry to one Na1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Na1+, one Zr4+, and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted linear geometry to two equivalent Zr4+ atoms.