Raw Data

Measured intensities were collected using a Pilatus CdTe 2M detector (1679 × 1475 pixels, 172 × 172 µm² each) positioned with the incident beam in the corner of the detector. The sample-to-detector distance was approximately 1.5 m for the high-resolution measurements.

Calibration is performed using NIST SRM 660b (LaB₆). Geometry calibration is performed using the software pyFAI followed by image integration including corrections for flat-field response, geometry, solid-angle, and polarization. All submodules have been calibrated to correct for small distortions of submodule positions, and a mask is applied to remove invalid pixels.

Integrated data

Raw data are integrated onto 10000 bin grid using a sigma_clipping algorithm to mask azimuthal outliers. The data are background subtracted and then corrected for parallax and offset error by a polynomial offset correction determined by Rietveld refinement of the LaB₆ structure with the known lattice parameter provided by the NIST certificate.

Rietveld refinement / Instrumental profile determination

Rietveld refinement is performed using TOPAS v7 to validate the geometry calibration, characterize the instrumental profile, and to determine the offset polynomial that is applied to all other datasets. We provide the input files that can be used as a starting point for refinement of further structures.

Data download structure

/references/xrd/

/samples/xrd/