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Concerning inorganic crystal structure types.

Bergerhoff1, Berndt, Brandenburg

  • 1Institute for Inorganic Chemistry, University of Bonn, Germany. bergerhoff@uni-bonn.de

Acta Crystallographica. Section B, Structural Science
|August 6, 2000
PubMed
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A new database, Standardized Inorganic Crystal Structures (SICS), systematically identifies inorganic crystal structure types. It offers standardized descriptions and searchable data for exploring structural relationships.

Area of Science:

  • Crystallography
  • Materials Science
  • Database Development

Background:

  • The Inorganic Crystal Structure Database (ICSD) contains extensive crystallographic data.
  • Identifying and classifying inorganic crystal structure types systematically is challenging.
  • Understanding relationships between similar crystal structures requires advanced tools.

Purpose of the Study:

  • To introduce the Standardized Inorganic Crystal Structures (SICS) database.
  • To provide a systematic method for finding all representatives of an inorganic crystal structure type.
  • To develop searchable descriptors (Delta) for quantifying structural differences within isopointal sets.

Main Methods:

  • Derivation of SICS from the ICSD by selecting optimal phase determinations.

Related Experiment Videos

  • Standardization of entry descriptions within SICS.
  • Implementation of searchable Delta descriptors to analyze structural variations.

    • Main Results:

    • SICS enables systematic identification of inorganic crystal structure types.
    • Standardized descriptions and Delta descriptors facilitate detailed structural comparisons.
    • The database reveals complex relationships among a large number of crystal structures.

    Conclusions:

    • SICS is a valuable resource for crystallographic research.
    • The database facilitates the exploration of inorganic crystal structure diversity and relationships.
    • SICS offers potential for expansion and further development in classifying crystal structures.