ICSD database

ICSD Database, National Institute of Standards and Technology (NIST) and Fachinformationszentrum Karlsruhe (FIZ) Cambridge Crystallographic Data Centre (CCDC, 12 Union Road, Cambridge CB2 lEZ, fax (+44)1223-336-033 e-mail deposit ccdc.cam.ac.uk)... 

The X-ray structures of quartz and calcite were obtained from the FIZ Karlsruhe ICSD database [76]. The chosen model structures were constructed in MATERIALS STUDIO [77] under periodic boundary conditions and were then energy-minimized using the program DISCOVER with COMPASS force field until a maximum derivative better than 0.01 kcal mor A was achieved. 

Five examples of using the ICSD database in solving crystal structure form powder diffraction data by structural analogy are discussed in J.A. Kaduk, Use of the Inorganic Crystal Structure Database as a problem solving tool, Acta Cryst. B58, 370 (2002). 

The total number of possible Bragg reflections below 20 = 98° is 1032. Therefore, before attempting a structure solution from first principles, a more thorough search of the relevant databases was performed. A search based on the unit cell dimensions and volume produced no results, but after searching the ICSD database for a matching stoichiometry of the molybdate anion, two compounds, both with the space group symmetry C2/c, were found and they are listed together with the title compound in Table 6.41. 

Table 6.41. Unit cell dimensions for Mo7022-containing compounds present in the ICSD database.

An identification attempt using the Powder Diffraction File failed as no acceptable matches were found. Undoubtedly, such high quality of the powder diffraction data should be sufficient to solve the structure from first principles using either Patterson or direct methods. Yet, a structure solution is not fully automated and therefore, the ICSD database was searched in the following order ... 

Fig. 4 Distribution of 1,312 lithium oxides extracted from the ICSD database with respect to fractional accessible volume of the crystal structure space with bond valence mismatch of less than 0.2 valence units. The histogram bin size is 0.001. According to Avdeev et al. [10], structures with high values of the fractional accessible volume per ion of the mobile species may be expected to have high ionic conductivity...

The two major databases containing information obtained from X-ray structure analysis of small molecules are the Cambridge Structural Database (CSD) [25] and the Inorganic Crystal Structure Database (ICSD) [26] both are available as in-house versions. CSD provides access to organic and organometallic structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished. The ICSD contains inorganic structures. 

ICSD is a numeric database with 65 000 inorganic crystal structures (December,... 

The Cambridge Structural Database (C5D) and the Inorganic Crystal Structure Database (ICSD) contain information obtained from X-ray structure analysis. 

Inorganic Crystal Structure Database (ICSD). Fachinformationszentrum Karlsruhe, Germany, and National Institute of Standards and Technology, Gaithersburg, MD, USA. Electronic database of crystal structures of inorganic compounds. www.fiz-karlsruhe.de/ecid/lnternet/en/DB/icsd/. 

The power of the CSD [17] and, of course, of the ICSD (although this latter database has yet to develop a user friendly interface for data mining) [20] - in the context of crystal engineering - lies in the statistical approach it permits in the... 

ICSD, Inorganic Crystal Structure Database Belsky A, Hellenbrandt M, Karen VL, Luksch P (2002) Acta Cryst B58 364. http //www.flz-karlsruhe.de/lcsd.html... 

Experimental structures are often the basis for computational studies they are used as input structures for structure optimizations and conformational searches, for the parameterization and validation of force fields and for analyzing the effects of crystal lattices. More than 200,000 experimental structures have been reported, and the majority are found in the Cambridge Structural Data Base (CSD, small molecular structures which include carbon atoms) the Inorganic Crystals Structure Database (ICSD) and the Protein Data Base (PDB this database includes X-ray as well as optimized structures based on NMR data). 

Entry 83360, Inorganic crystal structure database (ICSD), Gmelin Institute, FIZ Karlsruhe, 1997. 

Inorganic Crystal Structural Database, Version 1.2.0, 2002, http //www.stn-intemational.de/stndatabases/databases/ icsd.html. 

The Inorganic Crystal Stmcture Database (ICSD), originally established at the University of Bonn and currently... 

The immense number of chemical compounds formed by the halogens provides chemists with an extraordinary database from which numerous chemical and physical phenomena can be correlated with respect to various periodic trends. From databases like Inorganic Crystal Structure Data (ICSD, http //www.fiz-karlsruhe.de ) and International Centre for Diffraction Data (ICDD, http //www.icdd.com) with 67 000 and 25 000 entries, respectively, one can easily make out that halides are one of the dominant classes of compounds besides oxides. Even within the subset of inorganic solids, there is tremendous diversity of composition, stracture, and properties and to summarize this would create its own encyclopedia. Therefore, the discussion in this article is limited primarily to binary halides, their structures, and some of their properties, except halides of elements which are nonmetals. Binary actinide hahdes are discnssed elsewhere see Actinides Inorganic Coordination Chemistry). Complex hahdes (sohd phases containing two or more kinds of metal ions), ... 

A stmctural model obtained either from a database (such as ICSD, CCDC, etc.) or from the ab initio stmcture solution method is refined with the observed powder pattern by a nonhuear least squares method to obtain accurate values of various parameters involved. The residual, Sy, is minimized ... 

The inorganic equivalent of the CSD is the Inorganic Crystal Structure Database (ICSD) (FIZ 2001 Bergerhoff et al. 1983). This currently contains over 53000 entries (August 2000) with two updates per year, and may be searched in a manner similar to that used for the CSD. There are currently efforts under way to unify the searching software for these two important data bases, a move which would considerably facilitate and widen their use. Another useful source is the inorganic section of the PDF (ICDD 2001 Jenkins and Snyder 1996). For older references, the first two volumes of Groth (1906, 1908) are particularly valuable. 

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