Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa

TL;DR

This study uses Density Functional Theory to predict the stability and structures of hypothetical ternary silver(II) fluorides with Co, Ni, and Cu at pressures up to 20 GPa, revealing potential synthesis conditions and magnetic properties.

Contribution

It provides the first theoretical predictions of the stability and structures of Ag(II) fluorides with Cu, Ni, and Co under high pressure, suggesting possible synthesis routes.

Findings

AgCoF4 could be synthesized at ambient conditions with specific oxidation states.

AgCuF4 and AgNiF4 are stable under high pressure ranges of 7-14 GPa and 8-15 GPa respectively.

All predicted compounds are semiconducting and magnetically ordered.

Abstract

Only several compounds bearing Ag(II) cation and other transition metal cation have been known. Herein, we predict stability and crystal structures of hypothetical ternary silver(II) fluorides with copper, nickel and cobalt in 1:1 stoichiometry at pressure range from 0 GPa up to 20 GPa within the frame of Density Functional Theory. Calculations show that AgCoF4 could be synthesized already at ambient conditions but this compound would host diamagnetic Ag(I) and high-spin Co(III). However, at increased pressure ternary fluorides of Ag(II) featuring Cu and Ni could be synthesized, in the pressure windows of 7-14 and 8-15 GPa, respectively. All title compounds would be semiconducting and magnetically ordered.