BaY2ZnO5 crystallizes in the orthorhombic Pnma space group with a three-dimensional structure. The description details atomic bonding geometries, including 11-coordinate Ba2+ and distorted YO7 pentagonal bipyramids, with specific bond distance ranges provided. This dataset originates from the Materials Project, a computational materials science initiative.
Use Cases
- Predicting material properties based on detailed atomic bonding geometries and bond distances.
- Training machine learning models for crystal structure classification using space group and coordination data.
- Validating computational chemistry simulations against the described structural parameters.
- Analyzing relationships between atomic coordination environments and material stability.
Strengths
- Description provides specific bond distance ranges (e.g., 2.74–3.33 Å for Ba–O).
- Includes detailed atomic coordination geometries (e.g., 11-coordinate Ba2+, distorted YO7 pentagonal bipyramids).
- Specifies the crystallographic space group (orthorhombic Pnma).
Limitations
- Column-level documentation is absent; field semantics must be inferred after download.
- Row count is unknown, which may limit suitability assessment.
- Last update date is unknown; freshness unverified.
Provenance
- Source
- Materials Project
- Collection Method
- Computational materials science calculation, likely density functional theory (DFT).
- Time Range
- null
- Freshness
- null
- Geography
- null