Crystal Structures of MgCO3·H2O and β-MgCO3 from High-Pressure Dehydration

A 2026 study by Ryo Yamane characterized two novel magnesium carbonate phases synthesized under high pressure. The dataset includes crystallographic information files (CIF) detailing the unit cell parameters, space groups, and calculated densities for monohydrated magnesium carbonate and the β-MgCO3 polymorph. Structural data was determined using microelectron diffraction and powder X-ray diffraction Rietveld refinement.

Use Cases

• Validate or benchmark crystal structure prediction models based on the provided unit cell parameters and space groups.
• Study the structural evolution during dehydration by comparing the tunnel-type framework of MHMC to the predicted β-MgCO3 structure.
• Incorporate experimental bulk modulus values (57.1 GPa for MHMC, 20.0 GPa for β-MgCO3) into simulations of material properties under pressure.

Strengths

• Includes precise unit cell parameters (e.g., a=5.8102(6) Å for MHMC) and space groups (P2₁2₁2₁) for both phases.
• Provides calculated physical properties, including densities (2.350 g/cm³ for MHMC) and bulk moduli derived from the structures.
• Data is associated with a specific, peer-reviewed scientific synthesis and characterization methodology.

Limitations

• The dataset is very small (1.4 KB), containing only crystallographic data files without experimental raw data or sample metadata.
• Row count and the full scope of data within the CIF files are unknown from the provided metadata.
• Column-level documentation is absent; field semantics must be inferred after download from the CIF format.

Provenance

Source

Ryo Yamane via figshare.

Collection Method

Synthesized from nesquehonite at 500 MPa and 100 °C, with structures characterized by microelectron diffraction and powder X-ray diffraction.

Freshness

Last updated 2026-04-15 21:03:27.