Diffraction data from a powder synchrotron X-ray diffraction experiment at I15 at Diamond Light Source, and DFT-relaxed structures for the paper titled Pressure-Dependent Phase Transitions in Hybrid Improper Ferroelectric Ruddlesden-Popper Oxides. The dataset was created by author Mark S. Senn. The dataset is available under an Open Access (green) license.
Use Cases
- Analyzing structural changes under pressure based on synchrotron X-ray diffraction data.
- Validating computational models by comparing DFT-relaxed structures with experimental diffraction data.
- Studying hybrid improper ferroelectricity in Ruddlesden-Popper oxide materials.
Strengths
- Data originates from a synchrotron X-ray diffraction experiment at the Diamond Light Source facility.
- Includes both experimental diffraction data and computational DFT-relaxed structures for comparison.
Limitations
- Row count is unknown, which may limit suitability assessment.
- Column-level documentation is absent; field semantics must be inferred after download.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- Mark S. Senn
- Collection Method
- Powder synchrotron X-ray diffraction experiment and density functional theory (DFT) calculations.