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

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.

11 pages, 4 figures, 1 table, and supplementary information

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Topotactic synthesis, structure and magnetic properties of a new hexagonal polytype of silver cobaltate(III) AgCoO2+δ
• Fate of doped carriers in silver fluoride cuprate analogues
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Cited by in corpus (6)

• Polymorphism of two-dimensional antiferromagnets, AgF2 and CuF2
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• Unexpected coexisting solid solutions in the quasi-binary Ag(II)F2/Cu(II)F2 phase diagram
• A unique two-dimensional silver(II) antiferromagnet Cu[Ag(SO4)2] and perspectives for its further modifications
• First-principles analysis of the interplay between electronic structure and volume change in colquiriite compounds during Li intercalation
• Novel Ternary AgIICoIIIF5 Fluoride: Synthesis, Structure and Magnetic Characteristics