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Searching a Structural Database

Serching a structural database is similar to searching any database in principle. There are three main areas to search which are:

  1. Bibliographic information
  2. Chemical information
  3. Crystallographic/ Structural information

Below is a list of common search terms that can be used in the structural databases (not all terms apply to each database and some databases contain many other search capabilities not mentioned in the list).
Common search terms include:

  1. particular code number for an entry
  2. author name
  3. journal title
  4. publication year
  5. chemical or mineral name
  6. element(s) in compound
  7. molecular formula
  8. general formula type e.g ABX3
  9. number of elements in compound
  10. oxidation state
  11. number of formula units in unit cell
  12. crystal system
  13. crystal symmetry
  14. crystallographic spacegroup
  15. Laue class
  16. any unit cell parameter (a,b,c,a,b,g)
  17. unit cell volume
  18. R-value
  19. fragments of the structure e.g. for compounds containing A-B bonds within a particular length range or with C=C-C units in the structure

To search a database one can search for exact matches, for example, if you use the search term M. P. Attfield in an author search, or you can search for ranges, for example, 500 to 520 Å3 in a unit cell volume search. Often the results of searches produce many matching structures the number of which can be reduced by intersecting with the results from other searches. For instance, if you want to find the number of structures with space group P21/c and that contain the element indium, then searching the data base of inorganic structures for structures with the space group P21/c produces 2316 structures and structures that contain indium gives 867 structures. Intersecting the searches for structures with space group P21/c and that contain indium produces only 34 matches and significantly reduces th

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© Copyright 1997-2006.  Birkbeck College, University of London. Author(s): Martin Attfield