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Database of open-framework aluminophosphate structures.

Chuting Zheng1,2, Yi Li3,4, Jihong Yu1,2

  • 1State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, College of Chemistry, Jilin University, 2699 Qianjin Street, Changchun, 130012, China.

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Summary

A new database of 312 open-framework aluminophosphate structures is now available. It includes detailed chemical, crystallographic, and topological data, aiding researchers in understanding these versatile inorganic compounds.

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Area of Science:

  • Inorganic Chemistry
  • Materials Science
  • Crystallography

Background:

  • Open-framework aluminophosphates are crucial inorganic crystalline materials with complex structures and varied properties.
  • Understanding their structural chemistry is vital for developing new materials.

Purpose of the Study:

  • To create a comprehensive database of open-framework aluminophosphate crystal structures.
  • To extract and calculate key chemical, crystallographic, and topological information for each structure.
  • To provide theoretical X-ray diffraction (XRD) patterns for experimental product identification.

Main Methods:

  • Collected 312 open-framework aluminophosphate crystal structures from published literature.
  • Extracted chemical and crystallographic data (formula, space group, unit cell, etc.).
  • Calculated topological features (connectivity, dimension, vertex symbols, etc.) and theoretical XRD peaks.

Main Results:

  • Established a database with unique index codes for 312 aluminophosphate structures.
  • Detailed chemical, crystallographic, and topological data are systematically organized.
  • Theoretical XRD patterns are provided for aiding experimental characterization.

Conclusions:

  • The database offers valuable insights into the structural chemistry of open-framework aluminophosphates.
  • It serves as a crucial resource for researchers in materials science and inorganic chemistry.
  • Facilitates the identification and understanding of novel aluminophosphate materials.