Dataset corresponding to the paper "Structural analysis of Sn on Au(111) at low coverages: Towards the Au2Sn surface alloy with alternating fcc and hcp domains"

Our XPS analysis identifies this phase as an Au2Sn-alloy. By combining high-resolution x-ray photoelectron diffraction (XPD) measurements of Au4f and Sn4d 4d core levels with simulations based on a genetic algorithm, we propose a structural model for the Au2Sn-supercell, revealing an unusually large unit cell with Rec(26×√3)-periodicity. This study advances the understanding of the structural evolution of Sn surface reconstructions on Au(111) up to the formation of the Au2Sn surface alloy.

Furthermore, it provides insights into the structural arrangements emerging at higher submonolayer Sn coverages on Au(111), offering potential pathways towards realizing freestanding stanene. For further requests or for elaboration on the data analysis, please contact the corresponding author. Analysis XPD Data: .txt files contain the measured data, with column 1 containing the kinetic energies and the other columns containing the measured counts in the 9 different CEM's. .xml files contain spectrometers metadata.

Datasets were recorded over several days; therefore, the full XPD pattern is created from the multiple datasets recorded on different days. Simulated XPD spectra were calculated using the EDAC algorithm. Details can be found in the following paper: doi.org/10.1103/PhysRevB.63.075404 The structural optimization was conducted using a genetic optimization algorithm.

Further details on the XPD structural optimization are given in the 'Methods' section of the corresponding paper. Analysis XPS Data: .txt files contain the measured data, with column 1 containing the kinetic energies and the other columns containing the measured counts in the 9 different CEM's. .csv files contain the summed data, with column 1 containing the kinetic energies and the second column containing the summed intensity of the 9 CEM's. .xml files contain spectrometers metadata.

Data was analyzed using LG4X-V2: zenodo.org/records/15223359 Analysis LEED Data: LEED patterns were simulated using LEEDPat: fhi.mpg.de/958975/LEEDpat4 Analysis STM Data: Gwyddion was used for STM data analysis: gwyddion.net/ Structural Model: The structural models were generated using the Python ASE package: ase-lib.org/index.html The structural model was visualized using VESTA: jp-minerals.org/vesta/en/