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arXiv · 2203.02312

Structural phase transitions and magnetic superexchange in MIAgIIF3 perovskites at high pressure

Łukasz Wolański·Marvin Metzelaars·Jan van Leusen·Paul Kögerler·Wojciech Grochala
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Abstract

Pressure induced phase transitions of MIAgIIF3 perovskites where M = K, Rb, Cs, have been predicted theoretically for the first time for pressures up to 100 GPa. The sequence of phase transitions for M = K and Rb consists of an orthorhombic to monoclinic and back to orthorhombic transition, associated with progressive bending of infinite chains of corner sharing [AgF6]4 minus octahedra and their mutual approaching via secondary Ag...F contacts. In stark contrast, only a single phase transition i.e. tetragonal to triclinic, is predicted for CsAgF3, associated with substantial deformation of the Jahn Teller-distorted first coordination sphere of AgII and association of the infinite [AgF6]4 minus chains into a polymeric sublattice. The phase transitions markedly decrease the coupling strength of intra-chain antiferromagnetic superexchange in MAgF3 hosts lattices.

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Łukasz Wolański, Marvin Metzelaars, Jan van Leusen, Paul Kögerler, Wojciech Grochala. 2022-03-04. Structural phase transitions and magnetic superexchange in MIAgIIF3 perovskites at high pressure. https://doi.org/10.1002/chem.202200712

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