Materials Data on K3Zr4Ag2F23 by Materials Project

Abstract

K3Zr4Ag2F23 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.92 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.26 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.03–2.28 Å. Ag2+ is bonded in a 5-coordinate geometry to seven F1- atoms. There are a spread of Ag–F bond distances ranging from 2.09–2.74 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Zr4+, and one Ag2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+, one Zr4+, and one Ag2+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Zr4+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Zr4+, and one Ag2+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Zr4+, and one Ag2+ atom. In the ninth F1- site, F1- is bonded in a bent 120 degrees geometry to two Zr4+ atoms. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Zr4+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Zr4+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Ag2+ atom.