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.
@article{arxiv.2203.02312,
title = {Structural phase transitions and magnetic superexchange in MIAgIIF3 perovskites at high pressure},
author = {Łukasz Wolański and Marvin Metzelaars and Jan van Leusen and Paul Kögerler and Wojciech Grochala},
journal= {arXiv preprint arXiv:2203.02312},
year = {2022}
}
Comments
7 pages, 3 figures, and electronic supplement of 25 pages