Materials Data on Zr6Ag7F31 by Materials Project

Abstract

Zr6Ag7F31 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.23 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted octahedral geometry to six equivalent F1- atoms. All Ag–F bond lengths are 2.55 Å. In the second Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.49–2.71 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three equivalent Ag1+ atoms. In the second F1- site, F1- is bonded in a distorted cuboctahedral geometry to twelve F1- atoms. There are six shorter (2.67 Å) and six longer (2.70 Å) F–F bond lengths. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ and one F1- atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Zr4+ and two equivalent Ag1+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to one Zr4+ and three Ag1+ atoms.