Data for Emergent magnetic phases in pressure-tuned van der Waals antiferromagnet FePS3

At higher pressures, coincident with the second structural transition and the insulator-metal transition in this compound, we observe a suppression of this long-range-order and emergence of a form of magnetic short-range order which survives above room temperature. Reverse Monte Carlo fitting suggests this phase to be a short-ranged version of the original ambient pressure structure - with the Fe moment size remaining of similar magnitude and with a return to antiferromagnetic interplanar correlations.

The persistence of magnetism well into the HP-II metallic state is an observation in contradiction with previous x-ray spectroscopy results which suggest a spin-crossover transition.<br><br>The raw neutron diffraction data are hosted (permanently, and free to access, after a 12 month embargo) on the DOI archive of the Institut Laue Langevin: doi.ill.fr/10.5291/ill-data.5-31-2545 doi.ill.fr/10.5291/ill-data.5-31-2646 The reduced data - powder diffraction patterns - are included as tab-seperated data column text files in the Data files folder, with a spreadsheet explaining which measurement each corresponds to.

Data are in 2theta, No of Counts, Error 3-column format. These are split between 3 folders - 2 for the experiments carried out at the ILL, and one for the data from Russia. Additionally, the results of the Reverse Monte Carlo simulations in Spinvert are included in the Simulation data folder, including the config files required to run the simulations.