Readme file for data relating to "Computationally guided discovery of two new Cu-Sn chalcohalides for solar absorber applications"

Single crystal X-ray diffraction was carried out using a Rigaku MicroMax-007 HF X-ray generator equipped with a Mo Kα rotating-anode microfocus source and a Saturn 724+ detector. Cell refinement and data reduction were performed using CrysAlisPro program. The structure was solved and refined using SHELX, implemented through Olex2.31.

Powder X-ray diffraction:
Synchrotron powder XRD was performed at the I11 beamline at Diamond Light Source (Oxfordshire, U.K.). The experiments were performed at room temperature and at 100 K with samples sealed in 0.3 mm borosilicate glass capillaries. The synchrotron data is in .xye format and presented in a 3 column: 2Theta, counts and error.

UV-Visible spectroscopy: UV-Visible spectra on powder samples were measured using Agilent Cary 5000 spectrometer in the diffuse reflectance mode. The reflectance data was transformed using Kubelka-Munk equations to obtain Absorption data. The raw reflectance data is presented in .csv format.

SEM-EDX: Scanning electron microscopy imaging and EDX measurements were done on a Tescan S8000 microscope. Powder and crystals were mounted on an aluminium stub using a carbon tape. The sample was coated using carbon to avoid charging. Analysis of EDX spectra was done using Aztec software. The EDX data is given in .csv format, with measured atomic percentages for each element.

X-ray Photoemission spectroscopy (XPS): X-ray photoemission spectra on powder samples were measured at HarwellXPS, Didcot, UK. Measurements were carried out using a Kratos Axis SUPRA XPS fitted with a monochromatic Al Kα X-ray source (hν=1486.6 eV), a spherical sector analyzer, and 3 multichannel resistive plates, 128 channel delay line detectors. All data were recorded at 150 W and a spot size of 700 × 300 μm2. Survey scans were recorded at a pass energy of 160 eV, and high-resolution scans were recorded at a pass energy of 20 eV. Electronic charge neutralization was achieved using a magnetic immersion lens. All sample data were recorded at a pressure below 10−8 Torr and temperature of 294 K. Data were analysed using CasaXPS v2.3.26PR1.0. The background was fitted using a Shirley background and peaks fitted using a Gaussian-Lorentzian (GL(50)) peak shape. The spectra were calibrated with respect to the Fermi edge of a Ni foil reference. XPS valence band is given in calin_VB.dat file. Core electron spectra are names after each element and given as .dat files.