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Structural Phase Transitions and Magnetic Superexchange in MI AgII F3 Perovskites at High Pressure
Łukasz Wolański1, Marvin Metzelaars2, Jan van Leusen2
1Centre of New Technologies, University of Warsaw, S. Banacha 2c, 02-097, Warsaw, Poland.
Abstract:
Pressure-induced phase transitions of MI AgII F3 perovskites (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 a transition from orthorhombic to monoclinic and back to orthorhombic, associated with progressive bending of infinite chains of corner-sharing [AgF6 ]4- octahedra and their mutual approach through secondary Ag⋅⋅⋅F contacts. In stark contrast, only a single phase transition (tetragonal→triclinic) is predicted for CsAgF3 ; this is associated with substantial deformation of the Jahn-Teller-distorted first coordination sphere of AgII and association of the infinite [AgF6 ]4- 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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