On the structure and properties of hexagonal perovskite Sr4Ru2O9 (thesis data)

Datasets related to Thesis "On the structure and properties of hexagonal perovskite Sr4Ru2O9", supervised by Dr Alexandra S. Gibbs, School of Chemistry.

Includes explicit Python code used for simulations, data analysis and figure generation. Datasets include:
- Diffraction measurements
* PXRD at the School of Chemistry: .XRDML files, readable through notepad or Python using the PyPOW package (also included); also convertible to .gsas files through PowDLL software
* High resolution neutron powder diffraction at the HRPD and WISH instruments at ISIS Neutron and Muon Source: .dat files (notepad and Python-readable) and .gsas files (notepad-readable and importable to GSAS-II software)
* SCXRD using the SuperNova diffractometer at the Materials Characterisation Laboratory at Diamond Light Source: full frame datasets and CrysAlisPro related files used during analysis (viewable through CrysAlisPro software); for the purposes of the Thesis, reciprocal space projections are provided as .png files (viewable through any image viewing software)
* SCXRD and energy scans at the I16 beamline in Diamond Light Source: for the purposes of the Thesis, data from reciprocal space reconstructions are available as msmapper .nxs (NEXUS) files, readable through DAWN software or through Python using h5py package (code included); other analysis done using Py16 Python package
* SCXRD at ID28 beamline at the ESRF: data reduction from raw data was done using ESRF software for reciprocal space projection generation in conjunction with CrysAlisPro (further details in main body of Thesis); for the purposes of the Thesis, reciprocal space projections are available as .cbf (CrysAlisPro-associated) and .asc files (openly readable and importable in Python, code included)
- Diffraction analysis: cases not included above analysed using GSAS-II software (open source), information stored in .gpx project files available.
- Photographs of crystals (.png or .jpeg images)
- Physical property measurements: MPMS3 and PPMS .dat files (human readable), also converted to .csv (human readable incl. Excel), analysed in Python (code included); also raw data .dat files where appropriate
- Scanning electron microscopy: all datasets included, file-types are .txt (simple text), .tif (image), .pdf (document), .bmp (image) and EDS spectra in .csv format
- Thermogravimetric analysis: .csv files, viewed and analysed using Python (code included)

Further details on data collection and analysis methodology can be found in the main body of the Thesis, including types of files and software used to view/analyse said files and how every dataset is generated.

The data files are embargoed until 24/08/2029.