Data for Implications of bond disorder in a S=1 kagome lattice

Along these lines and, to potentially realize hydrogen-bond mediated superexchange interactions in a frustrated material, we synthesized [H2F]2[Ni3F6(Fpy)12][SbF6]2 (Fpy = 3-fluoropyridine). It was found that positionally-disordered H2F+ ions link neutral NiF2(Fpy)4 moieties into a kagome lattice with perfect 3-fold rotational symmetry.

Detailed magnetic investigations combined with density-functional theory (DFT) revealed weak antiferromagnetic interactions (J ~ 0.4 K) and a large positive-D of 8.3 K with ms = 0 lying below ms = ±1. The observed weak magnetic coupling is attributed to bond-disorder of the H2F+ ions which leads to disrupted Ni-F···H-F-H···F-Ni exchange pathways. Despite this result, we argue that networks such as this may be a way forward in designing tunable materials with varying degrees of frustration.<br><br>Experimental data in a zip file with explanatory information in readme.txt includes:- Heat_Capacity.dat Linear_Susceptibility.dat AC_Susceptibility.dat Differential_Susceptibility Electron_spin_resonance_1.dat Electron_spin_resonance_2.dat Muon_Spin_Rotation.dat Muon_Spin_Rotation2.dat Muon_Spin_Rotation3.dat DFT data files are organised in folders: 3-link model CASTEP output 2-link model CASTEP output - both folders contain subfolders