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arXiv · 2010.02544

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

Mateusz A. Domański·Mariana Derzsi·Wojciech Grochala
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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.

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Mateusz A. Domański, Mariana Derzsi, Wojciech Grochala. 2020-10-06. Theoretical study of ternary silver fluorides AgMF4 (M = Co, Ni, Cu) formation at pressures up to 20 GPa. https://doi.org/10.1039/d1ra04970d

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